(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one

C23H31N3O2 — CID 17418117

IUPAC(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCCCC2)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H31N3O2/c27-22(25-15-17-26(18-16-25)23(28)20-8-9-20)12-7-19-5-10-21(11-6-19)24-13-3-1-2-4-14-24/h5-7,10-12,20H,1-4,8-9,13-18H2/b12-7+
InChIKeyAGENZQQSWQZNMN-KPKJPENVSA-N
MW381.52 g/mol
LogP3.16
Rot. Bonds4

About (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 17418117) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID17418117
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(N2CCCCCC2)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H31N3O2/c27-22(25-15-17-26(18-16-25)23(28)20-8-9-20)12-7-19-5-10-21(11-6-19)24-13-3-1-2-4-14-24/h5-7,10-12,20H,1-4,8-9,13-18H2/b12-7+
InChIKeyAGENZQQSWQZNMN-KPKJPENVSA-N
XLogP3.16
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226718
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one (CID 17418117) is (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(N2CCCCCC2)cc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AGENZQQSWQZNMN-KPKJPENVSA-N. The full InChI is InChI=1S/C23H31N3O2/c27-22(25-15-17-26(18-16-25)23(28)20-8-9-20)12-7-19-5-10-21(11-6-19)24-13-3-1-2-4-14-24/h5-7,10-12,20H,1-4,8-9,13-18H2/b12-7+.
What are the key properties of (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-yl)phenyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 17418117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).