(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one

C28H35N3O3 — CID 39290149

IUPAC(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C28H35N3O3/c1-34-26-14-8-7-13-24(26)21-25(23-11-5-4-6-12-23)28(33)31-19-17-29(18-20-31)22-27(32)30-15-9-2-3-10-16-30/h4-8,11-14,21H,2-3,9-10,15-20,22H2,1H3/b25-21+
InChIKeyYKWNDWDFHWMXPR-NJNXFGOHSA-N
MW461.61 g/mol
LogP3.78
Rot. Bonds6

About (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one

(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one (PubChem CID 39290149) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
PubChem CID39290149
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccccc1/C=C(/C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C28H35N3O3/c1-34-26-14-8-7-13-24(26)21-25(23-11-5-4-6-12-23)28(33)31-19-17-29(18-20-31)22-27(32)30-15-9-2-3-10-16-30/h4-8,11-14,21H,2-3,9-10,15-20,22H2,1H3/b25-21+
InChIKeyYKWNDWDFHWMXPR-NJNXFGOHSA-N
XLogP3.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(2-methoxyphenyl)-2-phenyl-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]prop-2-en-1-one
CID 72692928
(E)-3-(2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)-2-phenylprop-2-en-1-one
CID 46538687
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 46555322
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7844256
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
2-[4-(4-methoxynaphthalene-1-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045464
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one (CID 39290149) is (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one is COc1ccccc1/C=C(/C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1)c1ccccc1.
What is the InChIKey of (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is YKWNDWDFHWMXPR-NJNXFGOHSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-34-26-14-8-7-13-24(26)21-25(23-11-5-4-6-12-23)28(33)31-19-17-29(18-20-31)22-27(32)30-15-9-2-3-10-16-30/h4-8,11-14,21H,2-3,9-10,15-20,22H2,1H3/b25-21+.
What are the key properties of (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one?
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 461.61 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 39290149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).