N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride

C22H28ClN3O2 — CID 119548818

IUPACN-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
SMILESCC1(C(=O)NCCc2ccc(N)cc2)CCCN(C(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-22(21(27)24-14-12-17-8-10-19(23)11-9-17)13-5-15-25(16-22)20(26)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-16,23H2,1H3,(H,24,27);1H
InChIKeyARKAJCMRGXECAH-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.29
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride (PubChem CID 119548818) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
PubChem CID119548818
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
SMILESCC1(C(=O)NCCc2ccc(N)cc2)CCCN(C(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C22H27N3O2.ClH/c1-22(21(27)24-14-12-17-8-10-19(23)11-9-17)13-5-15-25(16-22)20(26)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-16,23H2,1H3,(H,24,27);1H
InChIKeyARKAJCMRGXECAH-UHFFFAOYSA-N
XLogP3.29
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
CID 119548819
1-benzoyl-3-methyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119502630
N-(2-amino-2-methylpropyl)-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119628747
1-benzoyl-N-[(1-hydroxycyclobutyl)methyl]-3-methylpiperidine-3-carboxamide
CID 111539458
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
(3S)-N-benzyl-1-(4-bromobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087595
1-benzoyl-3-methyl-N-(2-piperidin-3-ylethyl)piperidine-3-carboxamide
CID 119557726
(3R)-N-benzyl-1-(3-fluorobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087628
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
(2S)-2-[(1-benzoyl-3-methylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614834
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
1-benzoyl-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3-methylpiperidine-3-carboxamide
CID 75447821

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride (CID 119548818) is N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride is CC1(C(=O)NCCc2ccc(N)cc2)CCCN(C(=O)c2ccccc2)C1.Cl.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride?
The InChIKey is ARKAJCMRGXECAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.ClH/c1-22(21(27)24-14-12-17-8-10-19(23)11-9-17)13-5-15-25(16-22)20(26)18-6-3-2-4-7-18;/h2-4,6-11H,5,12-16,23H2,1H3,(H,24,27);1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride has a molecular weight of 401.94 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119548818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).