3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one

C16H23ClN2O3 — CID 83943607

IUPAC3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCOc1cc(Cl)c(CCC(=O)N2CCCNCC2)cc1OC
InChIInChI=1S/C16H23ClN2O3/c1-21-14-10-12(13(17)11-15(14)22-2)4-5-16(20)19-8-3-6-18-7-9-19/h10-11,18H,3-9H2,1-2H3
InChIKeyIGENVCUYGBVLHY-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.11
Rot. Bonds5

About 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one

3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one (PubChem CID 83943607) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
PubChem CID83943607
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCOc1cc(Cl)c(CCC(=O)N2CCCNCC2)cc1OC
InChIInChI=1S/C16H23ClN2O3/c1-21-14-10-12(13(17)11-15(14)22-2)4-5-16(20)19-8-3-6-18-7-9-19/h10-11,18H,3-9H2,1-2H3
InChIKeyIGENVCUYGBVLHY-UHFFFAOYSA-N
XLogP2.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
3-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 83931483
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954647
4-(2-chloro-4,5-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83931484
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
CID 79406188
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980490
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
CID 110805650
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one (CID 83943607) is 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one is COc1cc(Cl)c(CCC(=O)N2CCCNCC2)cc1OC.
What is the InChIKey of 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
The InChIKey is IGENVCUYGBVLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-21-14-10-12(13(17)11-15(14)22-2)4-5-16(20)19-8-3-6-18-7-9-19/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one?
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one has a molecular weight of 326.82 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 83943607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).