1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one

C17H23ClN2O3 — CID 135088684

IUPAC1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)c2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C17H23ClN2O3/c1-13-12-14(4-5-15(13)18)17(22)20-8-3-7-19(9-10-20)16(21)6-11-23-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyYYWOGOMVRNTIMW-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.36
Rot. Bonds4

About 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one

1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 135088684) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
PubChem CID135088684
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCCN(C(=O)c2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C17H23ClN2O3/c1-13-12-14(4-5-15(13)18)17(22)20-8-3-7-19(9-10-20)16(21)6-11-23-2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyYYWOGOMVRNTIMW-UHFFFAOYSA-N
XLogP2.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533555
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
CID 99776499
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
1-[4-(3-bromo-4-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103841681
2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one (CID 135088684) is 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCCN(C(=O)c2ccc(Cl)c(C)c2)CC1.
What is the InChIKey of 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is YYWOGOMVRNTIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-13-12-14(4-5-15(13)18)17(22)20-8-3-7-19(9-10-20)16(21)6-11-23-2/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one?
1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 338.84 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 135088684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).