4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide

C30H27N9O3 — CID 98297741

IUPAC4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
SMILESNc1ccc(C(=O)N/N=C\c2cc(/C=N\NC(=O)c3ccc(N)cc3)cc(/C=N/NC(=O)c3ccc(N)cc3)c2)cc1
InChIInChI=1S/C30H27N9O3/c31-25-7-1-22(2-8-25)28(40)37-34-16-19-13-20(17-35-38-29(41)23-3-9-26(32)10-4-23)15-21(14-19)18-36-39-30(42)24-5-11-27(33)12-6-24/h1-18H,31-33H2,(H,37,40)(H,38,41)(H,39,42)/b34-16-,35-17-,36-18+
InChIKeyPZRNHIJRZQSQMG-XQEBMDLOSA-N
MW561.61 g/mol
LogP2.72
Rot. Bonds9

About 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide

4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide (PubChem CID 98297741) has the molecular formula C30H27N9O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
PubChem CID98297741
Molecular FormulaC30H27N9O3
Molecular Weight561.61 g/mol
Exact Mass561.22
IUPAC Name4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
SMILESNc1ccc(C(=O)N/N=C\c2cc(/C=N\NC(=O)c3ccc(N)cc3)cc(/C=N/NC(=O)c3ccc(N)cc3)c2)cc1
InChIInChI=1S/C30H27N9O3/c31-25-7-1-22(2-8-25)28(40)37-34-16-19-13-20(17-35-38-29(41)23-3-9-26(32)10-4-23)15-21(14-19)18-36-39-30(42)24-5-11-27(33)12-6-24/h1-18H,31-33H2,(H,37,40)(H,38,41)(H,39,42)/b34-16-,35-17-,36-18+
InChIKeyPZRNHIJRZQSQMG-XQEBMDLOSA-N
XLogP2.72
TPSA202.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide with MolForge

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Related Compounds

4-amino-N-[(Z)-benzylideneamino]benzamide
CID 5398118
4-amino-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136789352
4-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136742442
4-amino-N-[[4-(hydroxyiminomethyl)phenyl]methylideneamino]benzamide
CID 137178269
4-amino-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 5391862
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 42995119
4-amino-N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]benzamide
CID 110514983
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
4-amino-N-[(E)-(2,6-dichlorophenyl)methylideneamino]benzamide
CID 6898711
4-amino-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136789360
4-amino-N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 110514915
4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide (CID 98297741) is 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide is Nc1ccc(C(=O)N/N=C\c2cc(/C=N\NC(=O)c3ccc(N)cc3)cc(/C=N/NC(=O)c3ccc(N)cc3)c2)cc1.
What is the InChIKey of 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
The InChIKey is PZRNHIJRZQSQMG-XQEBMDLOSA-N. The full InChI is InChI=1S/C30H27N9O3/c31-25-7-1-22(2-8-25)28(40)37-34-16-19-13-20(17-35-38-29(41)23-3-9-26(32)10-4-23)15-21(14-19)18-36-39-30(42)24-5-11-27(33)12-6-24/h1-18H,31-33H2,(H,37,40)(H,38,41)(H,39,42)/b34-16-,35-17-,36-18+.
What are the key properties of 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide?
4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide has a molecular weight of 561.61 g/mol, XLogP of 2.72, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 98297741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).