1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one

C99H137N17O12 — CID 161361758

IUPAC1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
SMILESCC(C)C(=O)CCN1CCCCC1.CC(C)C(=O)CN1CCCC1C.CC(C)C(=O)c1ccc(-c2nn[nH]n2)cc1.CC(C)C(=O)c1ccc(-n2cncn2)cc1.CC(C)C(=O)c1ccc2c(c1)CCCN2.CC(C)C(=O)c1ccc2c(c1)OCCO2.CC(C)C(=O)c1ccc2n[nH]nc2c1.CC(C)C(=O)c1ccc2nonc2c1.CC(C)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H17NO.C12H13N3O.C12H14O3.C11H12N4O.C11H21NO.C10H11N3O.C10H10N2O2.C10H20N2O.C10H19NO/c1-9(2)13(15)11-5-6-12-10(8-11)4-3-7-14-12;1-9(2)12(16)10-3-5-11(6-4-10)15-8-13-7-14-15;1-8(2)12(13)9-3-4-10-11(7-9)15-6-5-14-10;1-7(2)10(16)8-3-5-9(6-4-8)11-12-14-15-13-11;1-10(2)11(13)6-9-12-7-4-3-5-8-12;1-6(2)10(14)7-3-4-8-9(5-7)12-13-11-8;1-6(2)10(13)7-3-4-8-9(5-7)12-14-11-8;1-9(2)8-10(13)12-6-4-11(3)5-7-12;1-8(2)10(12)7-11-6-4-5-9(11)3/h5-6,8-9,14H,3-4,7H2,1-2H3;3-9H,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3,(H,12,13,14,15);10H,3-9H2,1-2H3;3-6H,1-2H3,(H,11,12,13);3-6H,1-2H3;9H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3
InChIKeyVPGSFDCQCCMDBQ-UHFFFAOYSA-N
MW1757.29 g/mol
LogP17.44
Rot. Bonds23

About 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one

1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one (PubChem CID 161361758) has the molecular formula C99H137N17O12 and a molecular weight of 1757.29 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
PubChem CID161361758
Molecular FormulaC99H137N17O12
Molecular Weight1757.29 g/mol
Exact Mass1756.06
IUPAC Name1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
SMILESCC(C)C(=O)CCN1CCCCC1.CC(C)C(=O)CN1CCCC1C.CC(C)C(=O)c1ccc(-c2nn[nH]n2)cc1.CC(C)C(=O)c1ccc(-n2cncn2)cc1.CC(C)C(=O)c1ccc2c(c1)CCCN2.CC(C)C(=O)c1ccc2c(c1)OCCO2.CC(C)C(=O)c1ccc2n[nH]nc2c1.CC(C)C(=O)c1ccc2nonc2c1.CC(C)CC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H17NO.C12H13N3O.C12H14O3.C11H12N4O.C11H21NO.C10H11N3O.C10H10N2O2.C10H20N2O.C10H19NO/c1-9(2)13(15)11-5-6-12-10(8-11)4-3-7-14-12;1-9(2)12(16)10-3-5-11(6-4-10)15-8-13-7-14-15;1-8(2)12(13)9-3-4-10-11(7-9)15-6-5-14-10;1-7(2)10(16)8-3-5-9(6-4-8)11-12-14-15-13-11;1-10(2)11(13)6-9-12-7-4-3-5-8-12;1-6(2)10(14)7-3-4-8-9(5-7)12-13-11-8;1-6(2)10(13)7-3-4-8-9(5-7)12-14-11-8;1-9(2)8-10(13)12-6-4-11(3)5-7-12;1-8(2)10(12)7-11-6-4-5-9(11)3/h5-6,8-9,14H,3-4,7H2,1-2H3;3-9H,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3,(H,12,13,14,15);10H,3-9H2,1-2H3;3-6H,1-2H3,(H,11,12,13);3-6H,1-2H3;9H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3
InChIKeyVPGSFDCQCCMDBQ-UHFFFAOYSA-N
XLogP17.44
TPSA362.74 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.29
LogP ≤ 517.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one with MolForge

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Related Compounds

1-(4-methylpiperazin-1-yl)-2-[2-methylpropyl(propan-2-yl)amino]ethanone;N-(2-methylpropyl)-2-(2-methylpyrrolidin-1-yl)-N-propan-2-ylacetamide;N-(2-methylpropyl)-3-piperidin-1-yl-N-propan-2-ylpropanamide;N-(2-methylpropyl)-N-propan-2-yl-2H-benzotriazole-5-carboxamide;N-(2-methylpropyl)-N-propan-2-yl-2,1,3-benzoxadiazole-5-carboxamide;N-(2-methylpropyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-(2-methylpropyl)-N-propan-2-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide;N-(2-methylpropyl)-N-propan-2-yl-4-(2H-tetrazol-5-yl)benzamide;N-(2-methylpropyl)-N-propan-2-yl-4-(1,2,4-triazol-1-yl)benzamide
CID 157251300
1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;N,1-dimethyl-5-propan-2-ylindazol-3-amine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;2-methoxy-7-(4-propan-2-yl-2-pyridinyl)quinoline;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-methyl-7-(4-propan-2-yl-2-pyridinyl)isoquinolin-1-one;1-methyl-7-(4-propan-2-yl-2-pyridinyl)quinolin-2-one;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-2,6-naphthyridin-1-one;7-(4-propan-2-yl-2-pyridinyl)-2H-isoquinolin-1-one;6-(4-propan-2-yl-2-pyridinyl)-1,6-naphthyridin-5-one
CID 161594843
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 162287505

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one (CID 161361758) is 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one is CC(C)C(=O)CCN1CCCCC1.CC(C)C(=O)CN1CCCC1C.CC(C)C(=O)c1ccc(-c2nn[nH]n2)cc1.CC(C)C(=O)c1ccc(-n2cncn2)cc1.CC(C)C(=O)c1ccc2c(c1)CCCN2.CC(C)C(=O)c1ccc2c(c1)OCCO2.CC(C)C(=O)c1ccc2n[nH]nc2c1.CC(C)C(=O)c1ccc2nonc2c1.CC(C)CC(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
The InChIKey is VPGSFDCQCCMDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C12H13N3O.C12H14O3.C11H12N4O.C11H21NO.C10H11N3O.C10H10N2O2.C10H20N2O.C10H19NO/c1-9(2)13(15)11-5-6-12-10(8-11)4-3-7-14-12;1-9(2)12(16)10-3-5-11(6-4-10)15-8-13-7-14-15;1-8(2)12(13)9-3-4-10-11(7-9)15-6-5-14-10;1-7(2)10(16)8-3-5-9(6-4-8)11-12-14-15-13-11;1-10(2)11(13)6-9-12-7-4-3-5-8-12;1-6(2)10(14)7-3-4-8-9(5-7)12-13-11-8;1-6(2)10(13)7-3-4-8-9(5-7)12-14-11-8;1-9(2)8-10(13)12-6-4-11(3)5-7-12;1-8(2)10(12)7-11-6-4-5-9(11)3/h5-6,8-9,14H,3-4,7H2,1-2H3;3-9H,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-7H,1-2H3,(H,12,13,14,15);10H,3-9H2,1-2H3;3-6H,1-2H3,(H,11,12,13);3-6H,1-2H3;9H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3.
What are the key properties of 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one?
1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one has a molecular weight of 1757.29 g/mol, XLogP of 17.44, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-2-methylpropan-1-one;1-(2,1,3-benzoxadiazol-5-yl)-2-methylpropan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-one;3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one;3-methyl-1-(2-methylpyrrolidin-1-yl)butan-2-one;4-methyl-1-piperidin-1-ylpentan-3-one;2-methyl-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one;2-methyl-1-[4-(2H-tetrazol-5-yl)phenyl]propan-1-one;2-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one is sourced from PubChem (CID 161361758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).