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

C22H27N3O2 — CID 119548819

IUPACN-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)NCCc2ccc(N)cc2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N3O2/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)
InChIKeyABRNLWFNTYCNAP-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.87
Rot. Bonds5

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

N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide (PubChem CID 119548819) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
PubChem CID119548819
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)NCCc2ccc(N)cc2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N3O2/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)
InChIKeyABRNLWFNTYCNAP-UHFFFAOYSA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide (CID 119548819) is N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide is CC1(C(=O)NCCc2ccc(N)cc2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide?
The InChIKey is ABRNLWFNTYCNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/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).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide?
N-[2-(4-aminophenyl)ethyl]-1-benzoyl-3-methylpiperidine-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.87, 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 is sourced from PubChem (CID 119548819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).