(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide

C17H24ClN2O+ — CID 9264536

IUPAC(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
SMILESCCC[NH+]1CCC(NC(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2O/c1-2-10-20-11-8-16(9-12-20)19-17(21)7-6-14-4-3-5-15(18)13-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,21)/p+1/b7-6+
InChIKeyZQTUZXSCCWMUBF-VOTSOKGWSA-O
MW307.84 g/mol
LogP1.93
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide

(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide (PubChem CID 9264536) has the molecular formula C17H24ClN2O+ and a molecular weight of 307.84 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
PubChem CID9264536
Molecular FormulaC17H24ClN2O+
Molecular Weight307.84 g/mol
Exact Mass307.16
IUPAC Name(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
SMILESCCC[NH+]1CCC(NC(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2O/c1-2-10-20-11-8-16(9-12-20)19-17(21)7-6-14-4-3-5-15(18)13-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,21)/p+1/b7-6+
InChIKeyZQTUZXSCCWMUBF-VOTSOKGWSA-O
XLogP1.93
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.84
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
CID 9264849
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 8590205
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 8700153
(E)-3-(3,4-dichlorophenyl)-N-(1-propylpiperidin-4-yl)prop-2-enamide
CID 9264869
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
(E)-3-(4-chlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 14967663

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide (CID 9264536) is (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide is CCC[NH+]1CCC(NC(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
The InChIKey is ZQTUZXSCCWMUBF-VOTSOKGWSA-O. The full InChI is InChI=1S/C17H23ClN2O/c1-2-10-20-11-8-16(9-12-20)19-17(21)7-6-14-4-3-5-15(18)13-14/h3-7,13,16H,2,8-12H2,1H3,(H,19,21)/p+1/b7-6+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide has a molecular weight of 307.84 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide is sourced from PubChem (CID 9264536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).