3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole

C130H194N14O7P2 — CID 160630669

IUPAC3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole
SMILESCC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.CN(C)CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN1CCC(c2ccc(C(C)(C)C)cc2)CC1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1-c1ccn(C)n1.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1
InChIInChI=1S/C19H29NO.C18H29N3O.C16H25N.C15H20N2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-18(2,3)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(22)14-19(4)5;1-16(2,3)15-7-5-13(6-8-15)14-9-11-17(4)12-10-14;1-11-10-12(15(2,3)4)6-7-13(11)14-8-9-17(5)16-14;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;6-9H,10-14H2,1-5H3;5-8,14H,9-12H2,1-4H3;6-10H,1-5H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13)
InChIKeyRHWQQLHMOXJZTK-UHFFFAOYSA-N
MW2127.02 g/mol
LogP27.49
Rot. Bonds15

About 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole

3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole (PubChem CID 160630669) has the molecular formula C130H194N14O7P2 and a molecular weight of 2127.02 g/mol. Its IUPAC name is 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole.

Molecular Properties

Compound Name3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole
PubChem CID160630669
Molecular FormulaC130H194N14O7P2
Molecular Weight2127.02 g/mol
Exact Mass2125.47
IUPAC Name3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole
SMILESCC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.CN(C)CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN1CCC(c2ccc(C(C)(C)C)cc2)CC1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1-c1ccn(C)n1.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1
InChIInChI=1S/C19H29NO.C18H29N3O.C16H25N.C15H20N2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-18(2,3)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(22)14-19(4)5;1-16(2,3)15-7-5-13(6-8-15)14-9-11-17(4)12-10-14;1-11-10-12(15(2,3)4)6-7-13(11)14-8-9-17(5)16-14;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;6-9H,10-14H2,1-5H3;5-8,14H,9-12H2,1-4H3;6-10H,1-5H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13)
InChIKeyRHWQQLHMOXJZTK-UHFFFAOYSA-N
XLogP27.49
TPSA233.58 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.02
LogP ≤ 527.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole?
The IUPAC name of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole (CID 160630669) is 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole.
What is the SMILES notation for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole?
The canonical SMILES for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole is CC(C)(C)c1ccc(N2CCNCC2=O)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CP(C)(C)=O)c1.CN(C)CC(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1.CN1CCC(c2ccc(C(C)(C)C)cc2)CC1.COc1cc(P(C)(C)=O)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1-c1ccn(C)n1.Cc1cc(C(C)(C)C)ccc1OC1CCN(C2CC2)CC1.
What is the InChIKey of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole?
The InChIKey is RHWQQLHMOXJZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO.C18H29N3O.C16H25N.C15H20N2.C14H20N2O.C13H21O2P.C13H21OP.C11H14N4.C11H15NO/c1-14-13-15(19(2,3)4)5-8-18(14)21-17-9-11-20(12-10-17)16-6-7-16;1-18(2,3)15-6-8-16(9-7-15)20-10-12-21(13-11-20)17(22)14-19(4)5;1-16(2,3)15-7-5-13(6-8-15)14-9-11-17(4)12-10-14;1-11-10-12(15(2,3)4)6-7-13(11)14-8-9-17(5)16-14;1-14(2,3)11-4-6-12(7-5-11)16-9-8-15-10-13(16)17;1-13(2,3)11-8-7-10(16(5,6)14)9-12(11)15-4;1-13(2,3)12-8-6-7-11(9-12)10-15(4,5)14;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,8,13,16-17H,6-7,9-12H2,1-4H3;6-9H,10-14H2,1-5H3;5-8,14H,9-12H2,1-4H3;6-10H,1-5H3;4-7,15H,8-10H2,1-3H3;7-9H,1-6H3;6-9H,10H2,1-5H3;4-7H,1-3H3,(H,12,13,14,15);4-7H,1-3H3,(H2,12,13).
What are the key properties of 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole?
3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole has a molecular weight of 2127.02 g/mol, XLogP of 27.49, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzamide;1-tert-butyl-4-dimethylphosphoryl-2-methoxybenzene;1-tert-butyl-3-(dimethylphosphorylmethyl)benzene;4-(4-tert-butyl-2-methylphenoxy)-1-cyclopropylpiperidine;3-(4-tert-butyl-2-methylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-1-methylpiperidine;1-(4-tert-butylphenyl)piperazin-2-one;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone;5-(3-tert-butylphenyl)-2H-tetrazole is sourced from PubChem (CID 160630669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).