1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

C16H21NO2 — CID 4506724

IUPAC1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO2/c1-19-15-9-5-4-8-14(15)10-11-16(18)17-12-6-2-3-7-13-17/h4-5,8-11H,2-3,6-7,12-13H2,1H3
InChIKeyRWSNVIRPZRGREZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.11
Rot. Bonds3

About 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 4506724) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID4506724
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO2/c1-19-15-9-5-4-8-14(15)10-11-16(18)17-12-6-2-3-7-13-17/h4-5,8-11H,2-3,6-7,12-13H2,1H3
InChIKeyRWSNVIRPZRGREZ-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
(E)-3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-ene-1-selone
CID 11119937
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55673099

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 4506724) is 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C=CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RWSNVIRPZRGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-15-9-5-4-8-14(15)10-11-16(18)17-12-6-2-3-7-13-17/h4-5,8-11H,2-3,6-7,12-13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4506724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).