methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate

C44H50N6O6 — CID 91608677

IUPACmethyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C23H25N3O3.C21H25N3O3/c1-16-24-20-11-10-19(22(27)25-12-4-3-5-13-25)14-21(20)26(16)15-17-6-8-18(9-7-17)23(28)29-2;1-27-21(26)16-7-5-15(6-8-16)14-23-19-13-17(9-10-18(19)22)20(25)24-11-3-2-4-12-24/h6-11,14H,3-5,12-13,15H2,1-2H3;5-10,13,23H,2-4,11-12,14,22H2,1H3
InChIKeyAZDJENSDIBJYTR-UHFFFAOYSA-N
MW758.92 g/mol
LogP7.10
Rot. Bonds9

About methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate

methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate (PubChem CID 91608677) has the molecular formula C44H50N6O6 and a molecular weight of 758.92 g/mol. Its IUPAC name is methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
PubChem CID91608677
Molecular FormulaC44H50N6O6
Molecular Weight758.92 g/mol
Exact Mass758.38
IUPAC Namemethyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(C(=O)N3CCCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCCC4)cc32)cc1
InChIInChI=1S/C23H25N3O3.C21H25N3O3/c1-16-24-20-11-10-19(22(27)25-12-4-3-5-13-25)14-21(20)26(16)15-17-6-8-18(9-7-17)23(28)29-2;1-27-21(26)16-7-5-15(6-8-16)14-23-19-13-17(9-10-18(19)22)20(25)24-11-3-2-4-12-24/h6-11,14H,3-5,12-13,15H2,1-2H3;5-10,13,23H,2-4,11-12,14,22H2,1H3
InChIKeyAZDJENSDIBJYTR-UHFFFAOYSA-N
XLogP7.10
TPSA149.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.92
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
Methyl Cis-4-[2-(Benzoylamino)-6-(Piperidin-1-Ylmethyl)-1h-Benzimidazol-1-Yl]cyclohexanecarboxylate
CID 57345940
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830626
Methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 10142320
4-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-butyric acid
CID 10983726
Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
CID 20779947
methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate (CID 91608677) is methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(CNc2cc(C(=O)N3CCCCC3)ccc2N)cc1.COC(=O)c1ccc(Cn2c(C)nc3ccc(C(=O)N4CCCCC4)cc32)cc1.
What is the InChIKey of methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
The InChIKey is AZDJENSDIBJYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C21H25N3O3/c1-16-24-20-11-10-19(22(27)25-12-4-3-5-13-25)14-21(20)26(16)15-17-6-8-18(9-7-17)23(28)29-2;1-27-21(26)16-7-5-15(6-8-16)14-23-19-13-17(9-10-18(19)22)20(25)24-11-3-2-4-12-24/h6-11,14H,3-5,12-13,15H2,1-2H3;5-10,13,23H,2-4,11-12,14,22H2,1H3.
What are the key properties of methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate?
methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate has a molecular weight of 758.92 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-5-(piperidine-1-carbonyl)anilino]methyl]benzoate;methyl 4-[[2-methyl-6-(piperidine-1-carbonyl)benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 91608677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).