1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C20H28N4O2 — CID 110805835

IUPAC1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)nc(C(C)C)n3C)CC1
InChIInChI=1S/C20H28N4O2/c1-5-18(25)23-9-6-10-24(12-11-23)20(26)15-7-8-17-16(13-15)21-19(14(2)3)22(17)4/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyBEODINIRMSWGEG-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.78
Rot. Bonds3

About 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110805835) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110805835
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)nc(C(C)C)n3C)CC1
InChIInChI=1S/C20H28N4O2/c1-5-18(25)23-9-6-10-24(12-11-23)20(26)15-7-8-17-16(13-15)21-19(14(2)3)22(17)4/h7-8,13-14H,5-6,9-12H2,1-4H3
InChIKeyBEODINIRMSWGEG-UHFFFAOYSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765962
azetidin-1-yl-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166179148
2-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110773304
2-(methylamino)-1-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)ethanone
CID 82497951
N-cyclopentyl-1-methyl-2-propan-2-ylbenzimidazole-5-carboxamide
CID 110765952
[4-[2-(difluoromethyl)-1-methylbenzimidazole-5-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 136540005
3-(methylamino)-1-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)propan-1-one
CID 96677452
2-(cyclopropylamino)-1-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)ethanone
CID 96679214
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800921
(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
CID 50822440

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110805835) is 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2ccc3c(c2)nc(C(C)C)n3C)CC1.
What is the InChIKey of 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is BEODINIRMSWGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-18(25)23-9-6-10-24(12-11-23)20(26)15-7-8-17-16(13-15)21-19(14(2)3)22(17)4/h7-8,13-14H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 356.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110805835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).