N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C29H32N10O4 — CID 71567511

IUPACN-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCN(C)C)n5)n4)cc3[nH]2)cc1
InChIInChI=1S/C29H32N10O4/c1-37(2)13-12-30-28(41)25-33-23(16-38(25)3)36-29(42)26-34-22(15-39(26)4)35-27(40)18-8-11-20-21(14-18)32-24(31-20)17-6-9-19(43-5)10-7-17/h6-11,14-16H,12-13H2,1-5H3,(H,30,41)(H,31,32)(H,35,40)(H,36,42)
InChIKeyQWWVBIQBLHFQHZ-UHFFFAOYSA-N
MW584.64 g/mol
LogP2.50
Rot. Bonds10

About N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 71567511) has the molecular formula C29H32N10O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID71567511
Molecular FormulaC29H32N10O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC NameN-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2nc3ccc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCN(C)C)n5)n4)cc3[nH]2)cc1
InChIInChI=1S/C29H32N10O4/c1-37(2)13-12-30-28(41)25-33-23(16-38(25)3)36-29(42)26-34-22(15-39(26)4)35-27(40)18-8-11-20-21(14-18)32-24(31-20)17-6-9-19(43-5)10-7-17/h6-11,14-16H,12-13H2,1-5H3,(H,30,41)(H,31,32)(H,35,40)(H,36,42)
InChIKeyQWWVBIQBLHFQHZ-UHFFFAOYSA-N
XLogP2.50
TPSA164.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-ethyl-1-[(3R)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776351
(R)-5-((3H-imidazo[4,5-b]pyridin-6-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941225
(R)-5-((1H-benzo[d]imidazol-5-yl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52947420
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 16279719
2-ethyl-1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}-1H-1,3-benzodiazole
CID 24776350
2-ethyl-1-[(3S)-1-[(5-methoxy-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776352
N-[2-(4-methoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 16371646
2-[4-(3-Diethylcarbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10274172
2-(4-(2-(1-acetylpiperidin-2-yl)ethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11495159
2-(4-((1-acetylpiperidin-4-yl)methoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11524000
2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 71567511) is N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1ccc(-c2nc3ccc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)NCCN(C)C)n5)n4)cc3[nH]2)cc1.
What is the InChIKey of N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is QWWVBIQBLHFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N10O4/c1-37(2)13-12-30-28(41)25-33-23(16-38(25)3)36-29(42)26-34-22(15-39(26)4)35-27(40)18-8-11-20-21(14-18)32-24(31-20)17-6-9-19(43-5)10-7-17/h6-11,14-16H,12-13H2,1-5H3,(H,30,41)(H,31,32)(H,35,40)(H,36,42).
What are the key properties of N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 2.50, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 71567511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).