2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide

C21H24BrN5O — CID 18428286

IUPAC2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(N3CCCN(CCc4ccc(Br)cc4)CC3)nc12
InChIInChI=1S/C21H24BrN5O/c22-16-7-5-15(6-8-16)9-12-26-10-2-11-27(14-13-26)21-24-18-4-1-3-17(20(23)28)19(18)25-21/h1,3-8H,2,9-14H2,(H2,23,28)(H,24,25)
InChIKeyWGNLPYSRPOMXJV-UHFFFAOYSA-N
MW442.36 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide

2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 18428286) has the molecular formula C21H24BrN5O and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide
PubChem CID18428286
Molecular FormulaC21H24BrN5O
Molecular Weight442.36 g/mol
Exact Mass441.12
IUPAC Name2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(N3CCCN(CCc4ccc(Br)cc4)CC3)nc12
InChIInChI=1S/C21H24BrN5O/c22-16-7-5-15(6-8-16)9-12-26-10-2-11-27(14-13-26)21-24-18-4-1-3-17(20(23)28)19(18)25-21/h1,3-8H,2,9-14H2,(H2,23,28)(H,24,25)
InChIKeyWGNLPYSRPOMXJV-UHFFFAOYSA-N
XLogP3.18
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
CID 18428214
2-[3-(2-piperidin-1-ylethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 18676129
2-(4-cyclohexylpiperazin-1-yl)-1H-benzimidazole-4-carboxamide
CID 18428278
2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-1H-benzimidazole-4-carboxamide
CID 121385112
2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23432943
2-[4-[5-(ethylamino)pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazole-4-carboxamide
CID 87055718
2-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-methylbenzimidazole-4-carboxamide
CID 18428197
1-methyl-2-(4-propyl-1,4-diazepan-1-yl)benzimidazole-4-carboxamide
CID 18428216
2-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23433115
2-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1H-benzimidazole-4-carboxamide
CID 24825799
2-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23433052
2-[2-(2-piperidin-1-ylethylamino)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23432939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide (CID 18428286) is 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(N3CCCN(CCc4ccc(Br)cc4)CC3)nc12.
What is the InChIKey of 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is WGNLPYSRPOMXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O/c22-16-7-5-15(6-8-16)9-12-26-10-2-11-27(14-13-26)21-24-18-4-1-3-17(20(23)28)19(18)25-21/h1,3-8H,2,9-14H2,(H2,23,28)(H,24,25).
What are the key properties of 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide?
2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 18428286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).