2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide

C24H29N5O — CID 86892426

IUPAC2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide
SMILESO=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)NC(c1ccccc1)C1CC1
InChIInChI=1S/C24H29N5O/c30-22(27-23(19-11-12-19)18-7-2-1-3-8-18)17-28-13-6-14-29(16-15-28)24-25-20-9-4-5-10-21(20)26-24/h1-5,7-10,19,23H,6,11-17H2,(H,25,26)(H,27,30)
InChIKeyLCFYPYNZQGIOLG-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide (PubChem CID 86892426) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide
PubChem CID86892426
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide
SMILESO=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)NC(c1ccccc1)C1CC1
InChIInChI=1S/C24H29N5O/c30-22(27-23(19-11-12-19)18-7-2-1-3-8-18)17-28-13-6-14-29(16-15-28)24-25-20-9-4-5-10-21(20)26-24/h1-5,7-10,19,23H,6,11-17H2,(H,25,26)(H,27,30)
InChIKeyLCFYPYNZQGIOLG-UHFFFAOYSA-N
XLogP3.34
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 86885522
1-[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907923
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 86892491
N-[cyclopropyl(phenyl)methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 86919337
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 118767536
N-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide
CID 86885078
N-[(R)-cyclopentyl(phenyl)methyl]-2-(4-ethylsulfonylpiperazin-1-yl)acetamide
CID 129367856
N-[(S)-(3-hydroxycyclobutyl)-phenylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 124860560
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 55524481
2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86892396

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide (CID 86892426) is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide is O=C(CN1CCCN(c2nc3ccccc3[nH]2)CC1)NC(c1ccccc1)C1CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide?
The InChIKey is LCFYPYNZQGIOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c30-22(27-23(19-11-12-19)18-7-2-1-3-8-18)17-28-13-6-14-29(16-15-28)24-25-20-9-4-5-10-21(20)26-24/h1-5,7-10,19,23H,6,11-17H2,(H,25,26)(H,27,30).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide?
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide has a molecular weight of 403.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide is sourced from PubChem (CID 86892426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).