(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide

C22H26ClN2O+ — CID 8590205

IUPAC(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H25ClN2O/c1-17-2-4-18(5-3-17)8-11-22(26)24-21-12-14-25(15-13-21)16-19-6-9-20(23)10-7-19/h2-11,21H,12-16H2,1H3,(H,24,26)/p+1/b11-8+
InChIKeyQAMPJPVBSYMWET-DHZHZOJOSA-O
MW369.92 g/mol
LogP3.03
Rot. Bonds5

About (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide

(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 8590205) has the molecular formula C22H26ClN2O+ and a molecular weight of 369.92 g/mol. Its IUPAC name is (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID8590205
Molecular FormulaC22H26ClN2O+
Molecular Weight369.92 g/mol
Exact Mass369.17
IUPAC Name(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H25ClN2O/c1-17-2-4-18(5-3-17)8-11-22(26)24-21-12-14-25(15-13-21)16-19-6-9-20(23)10-7-19/h2-11,21H,12-16H2,1H3,(H,24,26)/p+1/b11-8+
InChIKeyQAMPJPVBSYMWET-DHZHZOJOSA-O
XLogP3.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 53.03
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

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
CID 8590026
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
(E)-3-(3-chlorophenyl)-N-(1-propylpiperidin-1-ium-4-yl)prop-2-enamide
CID 9264536
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
(E)-3-(4-chlorophenyl)-N-(3-methylcyclopentyl)prop-2-enamide
CID 14967663
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8590280
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
(Z)-N-cyclooctyl-3-(4-ethylphenyl)prop-2-enamide
CID 19579728
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide (CID 8590205) is (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is QAMPJPVBSYMWET-DHZHZOJOSA-O. The full InChI is InChI=1S/C22H25ClN2O/c1-17-2-4-18(5-3-17)8-11-22(26)24-21-12-14-25(15-13-21)16-19-6-9-20(23)10-7-19/h2-11,21H,12-16H2,1H3,(H,24,26)/p+1/b11-8+.
What are the key properties of (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide?
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 369.92 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 8590205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).