3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one

C18H26ClNO2 — CID 82052934

IUPAC3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1ccc(C(=O)CCN2CCCCCC2)cc1Cl
InChIInChI=1S/C18H26ClNO2/c1-14(2)22-18-8-7-15(13-16(18)19)17(21)9-12-20-10-5-3-4-6-11-20/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyPLHXHDILPKHYIN-UHFFFAOYSA-N
MW323.86 g/mol
LogP4.58
Rot. Bonds6

About 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one

3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one (PubChem CID 82052934) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one
PubChem CID82052934
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one
SMILESCC(C)Oc1ccc(C(=O)CCN2CCCCCC2)cc1Cl
InChIInChI=1S/C18H26ClNO2/c1-14(2)22-18-8-7-15(13-16(18)19)17(21)9-12-20-10-5-3-4-6-11-20/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyPLHXHDILPKHYIN-UHFFFAOYSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
1-(3-amino-4-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82064923
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(3-chloro-4-propan-2-yloxyphenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82052943
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one?
The IUPAC name of 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one (CID 82052934) is 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one is CC(C)Oc1ccc(C(=O)CCN2CCCCCC2)cc1Cl.
What is the InChIKey of 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one?
The InChIKey is PLHXHDILPKHYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-14(2)22-18-8-7-15(13-16(18)19)17(21)9-12-20-10-5-3-4-6-11-20/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one?
3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one has a molecular weight of 323.86 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one is sourced from PubChem (CID 82052934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).