cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone

C17H22N4O — CID 165435392

IUPACcyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCn1c(N2CCCN(C(=O)C3CC3)CC2)nc2ccccc21
InChIInChI=1S/C17H22N4O/c1-19-15-6-3-2-5-14(15)18-17(19)21-10-4-9-20(11-12-21)16(22)13-7-8-13/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyKAIBDTROWPZIBS-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.02
Rot. Bonds2

About cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 165435392) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID165435392
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Namecyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCn1c(N2CCCN(C(=O)C3CC3)CC2)nc2ccccc21
InChIInChI=1S/C17H22N4O/c1-19-15-6-3-2-5-14(15)18-17(19)21-10-4-9-20(11-12-21)16(22)13-7-8-13/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyKAIBDTROWPZIBS-UHFFFAOYSA-N
XLogP2.02
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166603413
cyclohexyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone
CID 46375584
[4-(1-benzylbenzimidazol-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 46375652
[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124814185
cyclobutyl-(4-quinoxalin-2-yl-1,4-diazepan-1-yl)methanone
CID 166603282
N-[1-(1-methylbenzimidazol-2-yl)piperidin-4-yl]cyclobutanecarboxamide
CID 165434989
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131479
N-benzyl-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 651770
2-(4-cyclopropylphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 155161689
[4-[3-(1-methylbenzimidazol-2-yl)phenyl]-1,4-diazepan-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 59568257
ethyl 4-[1-(1-cyclohexylbenzimidazol-2-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 46106564

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 165435392) is cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone is Cn1c(N2CCCN(C(=O)C3CC3)CC2)nc2ccccc21.
What is the InChIKey of cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KAIBDTROWPZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-19-15-6-3-2-5-14(15)18-17(19)21-10-4-9-20(11-12-21)16(22)13-7-8-13/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 298.39 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 165435392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).