N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide

C19H22N4O3 — CID 3839304

IUPACN-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C19H22N4O3/c1-14-4-3-5-18(15(14)2)20-19(24)22-12-10-21(11-13-22)16-6-8-17(9-7-16)23(25)26/h3-9H,10-13H2,1-2H3,(H,20,24)
InChIKeySXHLQQUSJAWKRP-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.57
Rot. Bonds3

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

N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 3839304) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID3839304
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C19H22N4O3/c1-14-4-3-5-18(15(14)2)20-19(24)22-12-10-21(11-13-22)16-6-8-17(9-7-16)23(25)26/h3-9H,10-13H2,1-2H3,(H,20,24)
InChIKeySXHLQQUSJAWKRP-UHFFFAOYSA-N
XLogP3.57
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111604
4-(4-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2958060
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 113111952
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
N-(2-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111145
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 3839304) is N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is SXHLQQUSJAWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-4-3-5-18(15(14)2)20-19(24)22-12-10-21(11-13-22)16-6-8-17(9-7-16)23(25)26/h3-9H,10-13H2,1-2H3,(H,20,24).
What are the key properties of N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3839304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).