4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide

C19H23N4O3+ — CID 7469985

IUPAC4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
SMILESCc1ccc(C[NH+]2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-15-2-4-16(5-3-15)14-21-10-12-22(13-11-21)19(24)20-17-6-8-18(9-7-17)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1
InChIKeyUYHRNRKCUITLFJ-UHFFFAOYSA-O
MW355.42 g/mol
LogP1.84
Rot. Bonds4

About 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide

4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide (PubChem CID 7469985) has the molecular formula C19H23N4O3+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
PubChem CID7469985
Molecular FormulaC19H23N4O3+
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
SMILESCc1ccc(C[NH+]2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H22N4O3/c1-15-2-4-16(5-3-15)14-21-10-12-22(13-11-21)19(24)20-17-6-8-18(9-7-17)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1
InChIKeyUYHRNRKCUITLFJ-UHFFFAOYSA-O
XLogP1.84
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-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

(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
CID 7378463
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
4-cyclohexyl-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7346790
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
CID 7176671

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide?
The IUPAC name of 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide (CID 7469985) is 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide is Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide?
The InChIKey is UYHRNRKCUITLFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3/c1-15-2-4-16(5-3-15)14-21-10-12-22(13-11-21)19(24)20-17-6-8-18(9-7-17)23(25)26/h2-9H,10-14H2,1H3,(H,20,24)/p+1.
What are the key properties of 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide?
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7469985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).