1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide

C20H22ClN3O3 — CID 43924792

IUPAC1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
SMILESCc1c(NC(=O)C2CCCN(Cc3ccc(Cl)cc3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O3/c1-14-18(5-2-6-19(14)24(26)27)22-20(25)16-4-3-11-23(13-16)12-15-7-9-17(21)10-8-15/h2,5-10,16H,3-4,11-13H2,1H3,(H,22,25)
InChIKeyYHJRMTGUIUOWFQ-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.41
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide (PubChem CID 43924792) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
PubChem CID43924792
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
SMILESCc1c(NC(=O)C2CCCN(Cc3ccc(Cl)cc3)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H22ClN3O3/c1-14-18(5-2-6-19(14)24(26)27)22-20(25)16-4-3-11-23(13-16)12-15-7-9-17(21)10-8-15/h2,5-10,16H,3-4,11-13H2,1H3,(H,22,25)
InChIKeyYHJRMTGUIUOWFQ-UHFFFAOYSA-N
XLogP4.41
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[(4-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490949
1-[(2-fluorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924798
1-[(4-chlorophenyl)methyl]-N-(2,3-dichlorophenyl)piperidine-3-carboxamide
CID 133159221
(3S)-N-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 93490504
N-(3-chloro-2-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921645
(3R)-1-ethylsulfonyl-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 125145391
1-[(4-chlorophenyl)methyl]-N-(2-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43924979
(3R)-1-benzyl-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490945
1-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 132667301
(3S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 92851241
1-[(4-chlorophenyl)methyl]-N-(2-propan-2-ylphenyl)piperidine-3-carboxamide
CID 43923926
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide (CID 43924792) is 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide is Cc1c(NC(=O)C2CCCN(Cc3ccc(Cl)cc3)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
The InChIKey is YHJRMTGUIUOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-14-18(5-2-6-19(14)24(26)27)22-20(25)16-4-3-11-23(13-16)12-15-7-9-17(21)10-8-15/h2,5-10,16H,3-4,11-13H2,1H3,(H,22,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 43924792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).