N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide

C14H18ClN3O3 — CID 104668086

IUPACN-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C1(C)CCNCC1
InChIInChI=1S/C14H18ClN3O3/c1-9-7-12(18(20)21)10(15)8-11(9)17-13(19)14(2)3-5-16-6-4-14/h7-8,16H,3-6H2,1-2H3,(H,17,19)
InChIKeyPEAFGDADVZBYBQ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.88
Rot. Bonds3

About N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide

N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide (PubChem CID 104668086) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
PubChem CID104668086
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C1(C)CCNCC1
InChIInChI=1S/C14H18ClN3O3/c1-9-7-12(18(20)21)10(15)8-11(9)17-13(19)14(2)3-5-16-6-4-14/h7-8,16H,3-6H2,1-2H3,(H,17,19)
InChIKeyPEAFGDADVZBYBQ-UHFFFAOYSA-N
XLogP2.88
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.88
H-Bond Donors ≤ 52
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

N-(3-chloro-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 82864846
N-(4-fluoro-2-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121900
N-(5-chloro-2-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63139685
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-3-carboxamide
CID 104757822
N-(2,4-dimethylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121544
N-(2-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 63121705
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
N-(3-bromo-4-nitrophenyl)-4-methylpiperidine-4-carboxamide
CID 82864837
N-(4-fluoro-2-methylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121495
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
1-[(5-chloro-2-methyl-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 113334501

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide (CID 104668086) is N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C1(C)CCNCC1.
What is the InChIKey of N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
The InChIKey is PEAFGDADVZBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-7-12(18(20)21)10(15)8-11(9)17-13(19)14(2)3-5-16-6-4-14/h7-8,16H,3-6H2,1-2H3,(H,17,19).
What are the key properties of N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide?
N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 104668086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).