2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

C20H22ClN5O2 — CID 53104233

IUPAC2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(Cl)cc1)n2C
InChIInChI=1S/C20H22ClN5O2/c1-24(2)19(27)13-5-10-17-16(11-13)23-18(26(17)4)12-25(3)20(28)22-15-8-6-14(21)7-9-15/h5-11H,12H2,1-4H3,(H,22,28)
InChIKeyCDYVYYJMIPRDOJ-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.59
Rot. Bonds4

About 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (PubChem CID 53104233) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
PubChem CID53104233
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(Cl)cc1)n2C
InChIInChI=1S/C20H22ClN5O2/c1-24(2)19(27)13-5-10-17-16(11-13)23-18(26(17)4)12-25(3)20(28)22-15-8-6-14(21)7-9-15/h5-11H,12H2,1-4H3,(H,22,28)
InChIKeyCDYVYYJMIPRDOJ-UHFFFAOYSA-N
XLogP3.59
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 86810332
2-[[(2-ethylphenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104258
1-ethyl-2-[[(4-ethylphenyl)carbamoyl-methylamino]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104178
3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
CID 53104137
N-[2-(4-chloroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296374
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]propanoic acid
CID 119912291
2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104337
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822596
2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50823989
2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104311
2-[[butan-2-ylcarbamoyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104224
2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 95084751

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (CID 53104233) is 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is CN(C)C(=O)c1ccc2c(c1)nc(CN(C)C(=O)Nc1ccc(Cl)cc1)n2C.
What is the InChIKey of 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The InChIKey is CDYVYYJMIPRDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-24(2)19(27)13-5-10-17-16(11-13)23-18(26(17)4)12-25(3)20(28)22-15-8-6-14(21)7-9-15/h5-11H,12H2,1-4H3,(H,22,28).
What are the key properties of 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53104233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).