4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide

C21H24N4O3 — CID 7269941

IUPAC4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NN=C3CCCC[C@H]3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-7-10-17(11-8-14)22-21(26)16-9-12-19(20(13-16)25(27)28)24-23-18-6-4-3-5-15(18)2/h7-13,15,24H,3-6H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyKUYJRVDKGSMKAV-OAHLLOKOSA-N
MW380.45 g/mol
LogP5.13
Rot. Bonds5

About 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide

4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 7269941) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID7269941
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NN=C3CCCC[C@H]3C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O3/c1-14-7-10-17(11-8-14)22-21(26)16-9-12-19(20(13-16)25(27)28)24-23-18-6-4-3-5-15(18)2/h7-13,15,24H,3-6H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyKUYJRVDKGSMKAV-OAHLLOKOSA-N
XLogP5.13
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide
CID 6014763
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98528154
4-(cyclohexylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2948532
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
N'-[(Z)-[(2R)-2-methylcyclohexylidene]amino]-N-(4-methylphenyl)butanediamide
CID 6941303
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide (CID 7269941) is 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(NN=C3CCCC[C@H]3C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is KUYJRVDKGSMKAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-7-10-17(11-8-14)22-21(26)16-9-12-19(20(13-16)25(27)28)24-23-18-6-4-3-5-15(18)2/h7-13,15,24H,3-6H2,1-2H3,(H,22,26)/t15-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide?
4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 380.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-methylcyclohexylidene]hydrazinyl]-N-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 7269941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).