4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine

C31H36N8O — CID 161339761

IUPAC4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine
SMILESNC1(N)C=CC(=C2C=CC(N)(N)C=C2)C=C1.Nc1ccc(NC(=O)c2ccc(N)cc2)cc1.Nc1ccccc1
InChIInChI=1S/C13H13N3O.C12H16N4.C6H7N/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12;13-11(14)5-1-9(2-6-11)10-3-7-12(15,16)8-4-10;7-6-4-2-1-3-5-6/h1-8H,14-15H2,(H,16,17);1-8H,13-16H2;1-5H,7H2
InChIKeyVMMZRTFSRXXAQF-UHFFFAOYSA-N
MW536.68 g/mol
LogP3.13
Rot. Bonds2

About 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine

4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine (PubChem CID 161339761) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine.

Molecular Properties

Compound Name4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine
PubChem CID161339761
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine
SMILESNC1(N)C=CC(=C2C=CC(N)(N)C=C2)C=C1.Nc1ccc(NC(=O)c2ccc(N)cc2)cc1.Nc1ccccc1
InChIInChI=1S/C13H13N3O.C12H16N4.C6H7N/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12;13-11(14)5-1-9(2-6-11)10-3-7-12(15,16)8-4-10;7-6-4-2-1-3-5-6/h1-8H,14-15H2,(H,16,17);1-8H,13-16H2;1-5H,7H2
InChIKeyVMMZRTFSRXXAQF-UHFFFAOYSA-N
XLogP3.13
TPSA211.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 53.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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4-amino-N-[4-[[4-[(4-aminobenzoyl)amino]phenyl]diazenyl]phenyl]benzamide
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4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
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CID 18543096
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
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CID 144512975

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine?
The IUPAC name of 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine (CID 161339761) is 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine.
What is the SMILES notation for 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine?
The canonical SMILES for 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine is NC1(N)C=CC(=C2C=CC(N)(N)C=C2)C=C1.Nc1ccc(NC(=O)c2ccc(N)cc2)cc1.Nc1ccccc1.
What is the InChIKey of 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine?
The InChIKey is VMMZRTFSRXXAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.C12H16N4.C6H7N/c14-10-3-1-9(2-4-10)13(17)16-12-7-5-11(15)6-8-12;13-11(14)5-1-9(2-6-11)10-3-7-12(15,16)8-4-10;7-6-4-2-1-3-5-6/h1-8H,14-15H2,(H,16,17);1-8H,13-16H2;1-5H,7H2.
What are the key properties of 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine?
4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine has a molecular weight of 536.68 g/mol, XLogP of 3.13, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-aminophenyl)benzamide;aniline;4-(4,4-diaminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-diene-1,1-diamine is sourced from PubChem (CID 161339761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).