N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide

C37H35N5O6 — CID 18354873

IUPACN-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCN2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1cccc2[nH]c(C)nc12
InChIInChI=1S/C37H35N5O6/c1-22-14-17-30(32(20-22)48-19-8-7-18-42-36(45)25-10-5-6-11-26(25)37(42)46)41(3)35(44)24-15-16-28(31(21-24)47-4)40-34(43)27-12-9-13-29-33(27)39-23(2)38-29/h5-6,9-17,20-21H,7-8,18-19H2,1-4H3,(H,38,39)(H,40,43)
InChIKeyHENNHHSJFSZPIU-UHFFFAOYSA-N
MW645.72 g/mol
LogP6.17
Rot. Bonds11

About N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide

N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide (PubChem CID 18354873) has the molecular formula C37H35N5O6 and a molecular weight of 645.72 g/mol. Its IUPAC name is N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide
PubChem CID18354873
Molecular FormulaC37H35N5O6
Molecular Weight645.72 g/mol
Exact Mass645.26
IUPAC NameN-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCN2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1cccc2[nH]c(C)nc12
InChIInChI=1S/C37H35N5O6/c1-22-14-17-30(32(20-22)48-19-8-7-18-42-36(45)25-10-5-6-11-26(25)37(42)46)41(3)35(44)24-15-16-28(31(21-24)47-4)40-34(43)27-12-9-13-29-33(27)39-23(2)38-29/h5-6,9-17,20-21H,7-8,18-19H2,1-4H3,(H,38,39)(H,40,43)
InChIKeyHENNHHSJFSZPIU-UHFFFAOYSA-N
XLogP6.17
TPSA133.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-(aminomethyl)-1H-benzimidazole-4-carboxamide
CID 18354797
2-(aminomethyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide
CID 18355112
2-[(dimethylamino)methyl]-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;trihydrochloride
CID 18354817
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 18354957
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-(nitrosomethyl)-1H-benzimidazole-4-carboxamide
CID 54124779
tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 18355355
2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 18355090
2-(diaminomethylideneamino)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 18355091
6-[2-[[4-[[2-(4-aminophenyl)benzoyl]amino]-3-methoxybenzoyl]-methylamino]-5-methylphenoxy]hexanoic acid
CID 22010617
ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-pyridin-3-yl-1H-benzimidazole-4-carboxamide;trihydrochloride
CID 18354892
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide (CID 18354873) is N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCN2C(=O)c3ccccc3C2=O)ccc1NC(=O)c1cccc2[nH]c(C)nc12.
What is the InChIKey of N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide?
The InChIKey is HENNHHSJFSZPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O6/c1-22-14-17-30(32(20-22)48-19-8-7-18-42-36(45)25-10-5-6-11-26(25)37(42)46)41(3)35(44)24-15-16-28(31(21-24)47-4)40-34(43)27-12-9-13-29-33(27)39-23(2)38-29/h5-6,9-17,20-21H,7-8,18-19H2,1-4H3,(H,38,39)(H,40,43).
What are the key properties of N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide?
N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide has a molecular weight of 645.72 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-(1,3-dioxoisoindol-2-yl)butoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]-2-methyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 18354873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).