4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide

C18H20N4O3 — CID 31771873

IUPAC4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O3/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(23)19-15-6-4-7-16(13-15)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyJRPGJAMKEBOATR-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.26
Rot. Bonds3

About 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide

4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 31771873) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID31771873
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O3/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(23)19-15-6-4-7-16(13-15)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyJRPGJAMKEBOATR-UHFFFAOYSA-N
XLogP3.26
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.26
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

4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8726302
N-(3-nitrophenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carboxamide
CID 7470040
N-(3-bromo-4-methylphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111047
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
N-[3-(dimethylsulfamoyl)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55696307
4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 47049545
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
4-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275
4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 24626867
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide (CID 31771873) is 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is JRPGJAMKEBOATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(23)19-15-6-4-7-16(13-15)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23).
What are the key properties of 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 31771873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).