(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C18H18ClN3O — CID 38006125

IUPAC(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O/c19-16-4-1-5-17(13-16)21-9-11-22(12-10-21)18(23)7-6-15-3-2-8-20-14-15/h1-8,13-14H,9-12H2/b7-6+
InChIKeyNJNKATJKDOEXSX-VOTSOKGWSA-N
MW327.82 g/mol
LogP3.10
Rot. Bonds3

About (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 38006125) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID38006125
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H18ClN3O/c19-16-4-1-5-17(13-16)21-9-11-22(12-10-21)18(23)7-6-15-3-2-8-20-14-15/h1-8,13-14H,9-12H2/b7-6+
InChIKeyNJNKATJKDOEXSX-VOTSOKGWSA-N
XLogP3.10
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 38006125) is (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is NJNKATJKDOEXSX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-16-4-1-5-17(13-16)21-9-11-22(12-10-21)18(23)7-6-15-3-2-8-20-14-15/h1-8,13-14H,9-12H2/b7-6+.
What are the key properties of (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 327.82 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 38006125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).