1-(azepan-4-yl)-3-phenylprop-2-en-1-one

C15H19NO — CID 4736933

IUPAC1-(azepan-4-yl)-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)C1CCCNCC1
InChIInChI=1S/C15H19NO/c17-15(14-7-4-11-16-12-10-14)9-8-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,16H,4,7,10-12H2
InChIKeyCVPXCOGMHULQHQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.66
Rot. Bonds3

About 1-(azepan-4-yl)-3-phenylprop-2-en-1-one

1-(azepan-4-yl)-3-phenylprop-2-en-1-one (PubChem CID 4736933) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(azepan-4-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(azepan-4-yl)-3-phenylprop-2-en-1-one
PubChem CID4736933
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-(azepan-4-yl)-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)C1CCCNCC1
InChIInChI=1S/C15H19NO/c17-15(14-7-4-11-16-12-10-14)9-8-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,16H,4,7,10-12H2
InChIKeyCVPXCOGMHULQHQ-UHFFFAOYSA-N
XLogP2.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-cyclohexyl-3-oxoprop-1-enyl]benzoic acid
CID 9028454
(2E,4E)-1-cyclopropyl-5-phenylpenta-2,4-dien-1-one
CID 21176370
3-(4-bromophenyl)-1-cyclohexylprop-2-en-1-one
CID 4000745
(E)-1-cyclopropyl-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 18329115
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
(E)-1-[4-(3-ethylphenyl)cyclohexyl]-3-phenylprop-2-en-1-one
CID 89126413
(E)-3-[4-[[(3R)-piperidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 115342369
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
(E)-N-(2-amino-2-oxoethyl)-3-phenyl-N-piperidin-4-ylprop-2-enamide
CID 60799814
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(azepan-4-yl)-3-phenylprop-2-en-1-one (CID 4736933) is 1-(azepan-4-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(azepan-4-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(azepan-4-yl)-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)-3-phenylprop-2-en-1-one?
The InChIKey is CVPXCOGMHULQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c17-15(14-7-4-11-16-12-10-14)9-8-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,16H,4,7,10-12H2.
What are the key properties of 1-(azepan-4-yl)-3-phenylprop-2-en-1-one?
1-(azepan-4-yl)-3-phenylprop-2-en-1-one has a molecular weight of 229.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 4736933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).