1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide

C21H25ClN4O2 — CID 72838964

IUPAC1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCNc1cccnc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN4O2/c22-18-6-3-16(4-7-18)9-13-26-15-17(5-8-20(26)27)21(28)25-12-11-24-19-2-1-10-23-14-19/h1-4,6-7,10,14,17,24H,5,8-9,11-13,15H2,(H,25,28)
InChIKeyMWUDLLBZGKXVFC-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.74
Rot. Bonds8

About 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide

1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide (PubChem CID 72838964) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
PubChem CID72838964
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCNc1cccnc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN4O2/c22-18-6-3-16(4-7-18)9-13-26-15-17(5-8-20(26)27)21(28)25-12-11-24-19-2-1-10-23-14-19/h1-4,6-7,10,14,17,24H,5,8-9,11-13,15H2,(H,25,28)
InChIKeyMWUDLLBZGKXVFC-UHFFFAOYSA-N
XLogP2.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(4-chlorophenyl)methyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
CID 97148223
(3S)-6-oxo-1-(2-phenylethyl)-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 42592382
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 24818961
(3R)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(3-pyridin-3-ylpropyl)piperidine-3-carboxamide
CID 42521558
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
CID 24793091
(3S)-1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
CID 25274345
(3R)-N-[2-(4-chlorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 95221049
1-[2-(4-chlorophenyl)ethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 24817059
6-oxo-1-(3-phenylpropyl)-N-(3-pyridin-3-yloxypropyl)piperidine-3-carboxamide
CID 45246000
1-[2-(4-chlorophenyl)ethyl]-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 113185012
1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 24817182
(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 25370090

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide (CID 72838964) is 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide is O=C(NCCNc1cccnc1)C1CCC(=O)N(CCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is MWUDLLBZGKXVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c22-18-6-3-16(4-7-18)9-13-26-15-17(5-8-20(26)27)21(28)25-12-11-24-19-2-1-10-23-14-19/h1-4,6-7,10,14,17,24H,5,8-9,11-13,15H2,(H,25,28).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide?
1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 72838964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).