1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

C17H23NO3 — CID 102603138

IUPAC1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCCCCC2)c(OC)c1
InChIInChI=1S/C17H23NO3/c1-20-15-9-7-14(16(13-15)21-2)8-10-17(19)18-11-5-3-4-6-12-18/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyMVQVQKWQPUDQFN-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.12
Rot. Bonds4

About 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one

1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 102603138) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID102603138
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCCCCC2)c(OC)c1
InChIInChI=1S/C17H23NO3/c1-20-15-9-7-14(16(13-15)21-2)8-10-17(19)18-11-5-3-4-6-12-18/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyMVQVQKWQPUDQFN-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 73389413
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759655
(E)-3-(2,4-dimethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 39979102
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate
CID 77191338
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 102603138) is 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCCCCC2)c(OC)c1.
What is the InChIKey of 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MVQVQKWQPUDQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-15-9-7-14(16(13-15)21-2)8-10-17(19)18-11-5-3-4-6-12-18/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one?
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 289.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102603138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).