1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone

C21H32N4O2 — CID 35610437

IUPAC1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCN(C)c1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-22(2)19-9-7-18(8-10-19)21(27)25-15-13-23(14-16-25)17-20(26)24-11-5-3-4-6-12-24/h7-10H,3-6,11-17H2,1-2H3
InChIKeyXMMXPQNMNFOXHQ-UHFFFAOYSA-N
MW372.51 g/mol
LogP1.91
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone (PubChem CID 35610437) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
PubChem CID35610437
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
SMILESCN(C)c1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-22(2)19-9-7-18(8-10-19)21(27)25-15-13-23(14-16-25)17-20(26)24-11-5-3-4-6-12-24/h7-10H,3-6,11-17H2,1-2H3
InChIKeyXMMXPQNMNFOXHQ-UHFFFAOYSA-N
XLogP1.91
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666244
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809465
N-methoxy-N-methyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55441976
2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975
2-[4-(4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858899
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 43251681
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 27744247

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone (CID 35610437) is 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone is CN(C)c1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is XMMXPQNMNFOXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-22(2)19-9-7-18(8-10-19)21(27)25-15-13-23(14-16-25)17-20(26)24-11-5-3-4-6-12-24/h7-10H,3-6,11-17H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 372.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 35610437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).