2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C21H30ClN3O2 — CID 47536734

IUPAC2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCCN(C(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H30ClN3O2/c1-16-11-17(2)14-25(13-16)20(26)15-23-7-4-8-24(10-9-23)21(27)18-5-3-6-19(22)12-18/h3,5-6,12,16-17H,4,7-11,13-15H2,1-2H3
InChIKeyMHQRLMLBZVFYLQ-UHFFFAOYSA-N
MW391.94 g/mol
LogP2.99
Rot. Bonds3

About 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 47536734) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID47536734
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCCN(C(=O)c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H30ClN3O2/c1-16-11-17(2)14-25(13-16)20(26)15-23-7-4-8-24(10-9-23)21(27)18-5-3-6-19(22)12-18/h3,5-6,12,16-17H,4,7-11,13-15H2,1-2H3
InChIKeyMHQRLMLBZVFYLQ-UHFFFAOYSA-N
XLogP2.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
1-[[3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 42920451
2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257092
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]ethanone
CID 51257114
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
2-[4-(2,3-dimethylbenzoyl)piperazin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 51257088
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 78896065
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 60585100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 47536734) is 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CN2CCCN(C(=O)c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is MHQRLMLBZVFYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-16-11-17(2)14-25(13-16)20(26)15-23-7-4-8-24(10-9-23)21(27)18-5-3-6-19(22)12-18/h3,5-6,12,16-17H,4,7-11,13-15H2,1-2H3.
What are the key properties of 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 391.94 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 47536734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).