(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

C18H19ClN3O+ — CID 9228502

IUPAC(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H18ClN3O/c19-16-3-1-2-15(14-16)4-5-18(23)22-12-10-21(11-13-22)17-6-8-20-9-7-17/h1-9,14H,10-13H2/p+1/b5-4+
InChIKeyKTIFDMGQWPTXQF-SNAWJCMRSA-O
MW328.82 g/mol
LogP2.52
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9228502) has the molecular formula C18H19ClN3O+ and a molecular weight of 328.82 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9228502
Molecular FormulaC18H19ClN3O+
Molecular Weight328.82 g/mol
Exact Mass328.12
IUPAC Name(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H18ClN3O/c19-16-3-1-2-15(14-16)4-5-18(23)22-12-10-21(11-13-22)17-6-8-20-9-7-17/h1-9,14H,10-13H2/p+1/b5-4+
InChIKeyKTIFDMGQWPTXQF-SNAWJCMRSA-O
XLogP2.52
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.52
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

3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108764104
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 8504186
(E)-3-(2-methylphenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255234
(E)-3-(2-fluorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9254787

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 9228502) is (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KTIFDMGQWPTXQF-SNAWJCMRSA-O. The full InChI is InChI=1S/C18H18ClN3O/c19-16-3-1-2-15(14-16)4-5-18(23)22-12-10-21(11-13-22)17-6-8-20-9-7-17/h1-9,14H,10-13H2/p+1/b5-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 328.82 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9228502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).