N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide

C20H20N4O3 — CID 27818192

IUPACN-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
SMILESN#Cc1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O3/c21-13-16-6-7-18(19(12-16)24(26)27)23-10-8-17(9-11-23)20(25)22-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,14H2,(H,22,25)
InChIKeyYWQJJZYONMYRBG-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.00
Rot. Bonds5

About N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide

N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide (PubChem CID 27818192) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
PubChem CID27818192
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide
SMILESN#Cc1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O3/c21-13-16-6-7-18(19(12-16)24(26)27)23-10-8-17(9-11-23)20(25)22-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,14H2,(H,22,25)
InChIKeyYWQJJZYONMYRBG-UHFFFAOYSA-N
XLogP3.00
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-cyano-2-nitrophenyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 133341521
N-benzyl-1-(4-methylsulfonyl-2-nitrophenyl)piperidine-4-carboxamide
CID 27818193
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
N-[(3-carbamoylphenyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 32636358
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-benzyl-1-[4-nitro-3-(2-phenylethyl)phenyl]piperidine-4-carboxamide
CID 58425606
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55728023
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 51326573
N-[(4-methoxyphenyl)methyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 25354339
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide (CID 27818192) is N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide?
The InChIKey is YWQJJZYONMYRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c21-13-16-6-7-18(19(12-16)24(26)27)23-10-8-17(9-11-23)20(25)22-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,14H2,(H,22,25).
What are the key properties of N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide?
N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-cyano-2-nitrophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 27818192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).