1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide

C21H21N3O3 — CID 51326573

IUPAC1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
SMILESO=C(NCC#Cc1ccccc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21N3O3/c25-21(22-14-6-9-17-7-2-1-3-8-17)18-12-15-23(16-13-18)19-10-4-5-11-20(19)24(26)27/h1-5,7-8,10-11,18H,12-16H2,(H,22,25)
InChIKeyKXZKBPJYEKIWAH-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide

1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide (PubChem CID 51326573) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
PubChem CID51326573
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
SMILESO=C(NCC#Cc1ccccc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21N3O3/c25-21(22-14-6-9-17-7-2-1-3-8-17)18-12-15-23(16-13-18)19-10-4-5-11-20(19)24(26)27/h1-5,7-8,10-11,18H,12-16H2,(H,22,25)
InChIKeyKXZKBPJYEKIWAH-UHFFFAOYSA-N
XLogP2.98
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.98
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-anilino-2-oxoethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55836642
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621
1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52707327
N-[(6-methyl-2-pyridinyl)methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 87041286
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 46579766

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide (CID 51326573) is 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide is O=C(NCC#Cc1ccccc1)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide?
The InChIKey is KXZKBPJYEKIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(22-14-6-9-17-7-2-1-3-8-17)18-12-15-23(16-13-18)19-10-4-5-11-20(19)24(26)27/h1-5,7-8,10-11,18H,12-16H2,(H,22,25).
What are the key properties of 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide?
1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide is sourced from PubChem (CID 51326573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).