1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one

C22H31ClN2O3 — CID 86961992

IUPAC1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one
SMILESCC1CCCC(OC(C)C(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)C1
InChIInChI=1S/C22H31ClN2O3/c1-16-7-5-8-18(15-16)28-17(2)21(26)24-11-6-12-25(14-13-24)22(27)19-9-3-4-10-20(19)23/h3-4,9-10,16-18H,5-8,11-15H2,1-2H3
InChIKeyIYROXSXWWWOSOB-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.00
Rot. Bonds4

About 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one (PubChem CID 86961992) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one
PubChem CID86961992
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one
SMILESCC1CCCC(OC(C)C(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)C1
InChIInChI=1S/C22H31ClN2O3/c1-16-7-5-8-18(15-16)28-17(2)21(26)24-11-6-12-25(14-13-24)22(27)19-9-3-4-10-20(19)23/h3-4,9-10,16-18H,5-8,11-15H2,1-2H3
InChIKeyIYROXSXWWWOSOB-UHFFFAOYSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
1-[4-(2-cyclobutyloxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75372240
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
(2-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025470
(2-chlorophenyl)-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380560
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
3-[(3R)-1-[(2S)-2-[(1S,3R)-3-methylcyclohexyl]oxypropanoyl]piperidin-3-yl]propanoic acid
CID 125149689
(2-chlorophenyl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 42947009
(2-methoxyphenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-1-yl]methanone
CID 796507
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
2-[4-(2-chlorobenzoyl)piperazin-1-yl]propanethioamide
CID 63340028

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one?
The IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one (CID 86961992) is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one is CC1CCCC(OC(C)C(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)C1.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one?
The InChIKey is IYROXSXWWWOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-16-7-5-8-18(15-16)28-17(2)21(26)24-11-6-12-25(14-13-24)22(27)19-9-3-4-10-20(19)23/h3-4,9-10,16-18H,5-8,11-15H2,1-2H3.
What are the key properties of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one?
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one has a molecular weight of 406.95 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(3-methylcyclohexyl)oxypropan-1-one is sourced from PubChem (CID 86961992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).