(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide

C19H22N4O3 — CID 2207731

IUPAC(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)C[C@H]2C)cc1
InChIInChI=1S/C19H22N4O3/c1-14-6-8-17(9-7-14)22-11-10-21(13-15(22)2)19(24)20-16-4-3-5-18(12-16)23(25)26/h3-9,12,15H,10-11,13H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyCLTJAEIXEDUHGG-OAHLLOKOSA-N
MW354.41 g/mol
LogP3.65
Rot. Bonds3

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

(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 2207731) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID2207731
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)C[C@H]2C)cc1
InChIInChI=1S/C19H22N4O3/c1-14-6-8-17(9-7-14)22-11-10-21(13-15(22)2)19(24)20-16-4-3-5-18(12-16)23(25)26/h3-9,12,15H,10-11,13H2,1-2H3,(H,20,24)/t15-/m1/s1
InChIKeyCLTJAEIXEDUHGG-OAHLLOKOSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
N-(2-chlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 3814610
2-[1-[(3-nitrophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681624
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
4-cyano-N-(3-nitrophenyl)piperidine-1-carboxamide
CID 60971014
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide (CID 2207731) is (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)C[C@H]2C)cc1.
What is the InChIKey of (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is CLTJAEIXEDUHGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-14-6-8-17(9-7-14)22-11-10-21(13-15(22)2)19(24)20-16-4-3-5-18(12-16)23(25)26/h3-9,12,15H,10-11,13H2,1-2H3,(H,20,24)/t15-/m1/s1.
What are the key properties of (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
(3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 2207731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).