(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C22H25NO2 — CID 724601

IUPAC(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C22H25NO2/c24-22(23-16-6-1-2-7-17-23)15-12-19-10-13-21(14-11-19)25-18-20-8-4-3-5-9-20/h3-5,8-15H,1-2,6-7,16-18H2/b15-12+
InChIKeyVETICRPDGQKLNK-NTCAYCPXSA-N
MW335.45 g/mol
LogP4.68
Rot. Bonds5

About (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 724601) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID724601
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCCCCC1
InChIInChI=1S/C22H25NO2/c24-22(23-16-6-1-2-7-17-23)15-12-19-10-13-21(14-11-19)25-18-20-8-4-3-5-9-20/h3-5,8-15H,1-2,6-7,16-18H2/b15-12+
InChIKeyVETICRPDGQKLNK-NTCAYCPXSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.68
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

(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 84561773
(Z)-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(4-piperidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 58649586
(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 170899876
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 76865457
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926

Frequently Asked Questions

What is the IUPAC name of (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 724601) is (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCCCCC1.
What is the InChIKey of (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is VETICRPDGQKLNK-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H25NO2/c24-22(23-16-6-1-2-7-17-23)15-12-19-10-13-21(14-11-19)25-18-20-8-4-3-5-9-20/h3-5,8-15H,1-2,6-7,16-18H2/b15-12+.
What are the key properties of (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 724601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).