N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide

C18H18N4O4 — CID 3524333

IUPACN-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O4/c1-13-5-7-15(8-6-13)20-17(23)9-10-18(24)21-19-12-14-3-2-4-16(11-14)22(25)26/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyQZMGLRWLNWISAA-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.77
Rot. Bonds7

About N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide

N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide (PubChem CID 3524333) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
PubChem CID3524333
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O4/c1-13-5-7-15(8-6-13)20-17(23)9-10-18(24)21-19-12-14-3-2-4-16(11-14)22(25)26/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,24)
InChIKeyQZMGLRWLNWISAA-UHFFFAOYSA-N
XLogP2.77
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.77
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

N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
N'-[(3-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 5041906
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 3834510
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide (CID 3524333) is N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide is Cc1ccc(NC(=O)CCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is QZMGLRWLNWISAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-13-5-7-15(8-6-13)20-17(23)9-10-18(24)21-19-12-14-3-2-4-16(11-14)22(25)26/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide?
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 354.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3524333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).