N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide

C19H21ClN4O3 — CID 71907716

IUPACN-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-14-6-7-16(12-17(14)20)21-19(25)23-10-8-22(9-11-23)13-15-4-2-3-5-18(15)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyVKSGOADXRCHQTJ-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.91
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide (PubChem CID 71907716) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
PubChem CID71907716
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1Cl
InChIInChI=1S/C19H21ClN4O3/c1-14-6-7-16(12-17(14)20)21-19(25)23-10-8-22(9-11-23)13-15-4-2-3-5-18(15)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyVKSGOADXRCHQTJ-UHFFFAOYSA-N
XLogP3.91
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.91
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-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107729
N-(3-chloro-4-methylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384920
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
N-(3-chloro-4-methylphenyl)-4-(5-nitrothiophene-2-carbonyl)piperazine-1-carboxamide
CID 60502135
(2,6-dichlorophenyl)-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 169448150
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7833001
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
N-(4-chloro-3-nitrophenyl)-4-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 71857133
4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 24626867
N-(3-fluoro-4-methylphenyl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17087632

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide (CID 71907716) is N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is VKSGOADXRCHQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-14-6-7-16(12-17(14)20)21-19(25)23-10-8-22(9-11-23)13-15-4-2-3-5-18(15)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(2-nitrophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 71907716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).