1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

C19H28N4O — CID 56907377

IUPAC1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCc1nc2ccccc2n1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C19H28N4O/c1-15-20-17-8-4-5-9-18(17)23(15)14-11-19(24)22-12-6-7-16(10-13-22)21(2)3/h4-5,8-9,16H,6-7,10-14H2,1-3H3
InChIKeyDBWNYOLSONDZPQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.68
Rot. Bonds4

About 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (PubChem CID 56907377) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
PubChem CID56907377
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCc1nc2ccccc2n1CCC(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C19H28N4O/c1-15-20-17-8-4-5-9-18(17)23(15)14-11-19(24)22-12-6-7-16(10-13-22)21(2)3/h4-5,8-9,16H,6-7,10-14H2,1-3H3
InChIKeyDBWNYOLSONDZPQ-UHFFFAOYSA-N
XLogP2.68
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
CID 46950424
3-(2-methylbenzimidazol-1-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 70770316
1-(2,6-dimethylpiperidin-1-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 73140279
N-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoylamino]piperidine-1-carboxamide
CID 131897369
3-(2-methylbenzimidazol-1-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99947323
2-[3-[4-(dimethylamino)azepan-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 56903278
2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
CID 126439280
1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-piperidin-1-ylquinoxalin-2-one
CID 91951447
1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
CID 70726711
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219
2-[[methyl-[2-(2-methylbenzimidazol-1-yl)ethyl]amino]methyl]cyclopentan-1-ol
CID 109397859
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;dihydrochloride
CID 119518883

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (CID 56907377) is 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is Cc1nc2ccccc2n1CCC(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The InChIKey is DBWNYOLSONDZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-15-20-17-8-4-5-9-18(17)23(15)14-11-19(24)22-12-6-7-16(10-13-22)21(2)3/h4-5,8-9,16H,6-7,10-14H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one has a molecular weight of 328.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)azepan-1-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 56907377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).