N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide

C19H20N4O4 — CID 49467498

IUPACN-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H20N4O4/c1-14-4-2-6-16(12-14)20-19(25)22-10-8-21(9-11-22)18(24)15-5-3-7-17(13-15)23(26)27/h2-7,12-13H,8-11H2,1H3,(H,20,25)
InChIKeyXLOAZVATNILQPB-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.89
Rot. Bonds3

About N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide

N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide (PubChem CID 49467498) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
PubChem CID49467498
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C19H20N4O4/c1-14-4-2-6-16(12-14)20-19(25)22-10-8-21(9-11-22)18(24)15-5-3-7-17(13-15)23(26)27/h2-7,12-13H,8-11H2,1H3,(H,20,25)
InChIKeyXLOAZVATNILQPB-UHFFFAOYSA-N
XLogP2.89
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.89
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-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 47049545
4-(3-aminobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119765351
4-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509810
N-(3-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502105
N-[3-(azepane-1-carbonyl)phenyl]-3-nitrobenzamide
CID 26159248
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
N'-(4-methylphenyl)-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 3116853
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(2-nitrophenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 55697312

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide (CID 49467498) is N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide?
The InChIKey is XLOAZVATNILQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-14-4-2-6-16(12-14)20-19(25)22-10-8-21(9-11-22)18(24)15-5-3-7-17(13-15)23(26)27/h2-7,12-13H,8-11H2,1H3,(H,20,25).
What are the key properties of N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide?
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide has a molecular weight of 368.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide is sourced from PubChem (CID 49467498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).