1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide

C36H32N6O5 — CID 139753100

IUPAC1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(O)c(C(=O)Nc3ccc(C)c(NC(=O)c4cccc(N)c4)c3)c2)cc1NC(=O)c1cccc(N)c1
InChIInChI=1S/C36H32N6O5/c1-20-9-12-27(18-30(20)41-34(45)22-5-3-7-25(37)15-22)39-33(44)24-11-14-32(43)29(17-24)36(47)40-28-13-10-21(2)31(19-28)42-35(46)23-6-4-8-26(38)16-23/h3-19,43H,37-38H2,1-2H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)
InChIKeyYYINTWAMOXMXJV-UHFFFAOYSA-N
MW628.69 g/mol
LogP6.18
Rot. Bonds8

About 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide

1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide (PubChem CID 139753100) has the molecular formula C36H32N6O5 and a molecular weight of 628.69 g/mol. Its IUPAC name is 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide
PubChem CID139753100
Molecular FormulaC36H32N6O5
Molecular Weight628.69 g/mol
Exact Mass628.24
IUPAC Name1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)c2ccc(O)c(C(=O)Nc3ccc(C)c(NC(=O)c4cccc(N)c4)c3)c2)cc1NC(=O)c1cccc(N)c1
InChIInChI=1S/C36H32N6O5/c1-20-9-12-27(18-30(20)41-34(45)22-5-3-7-25(37)15-22)39-33(44)24-11-14-32(43)29(17-24)36(47)40-28-13-10-21(2)31(19-28)42-35(46)23-6-4-8-26(38)16-23/h3-19,43H,37-38H2,1-2H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)
InChIKeyYYINTWAMOXMXJV-UHFFFAOYSA-N
XLogP6.18
TPSA188.67 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 56.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-methyl-5-sulfamoylphenyl)benzamide
CID 43710895
N-(4-acetamido-3-methylphenyl)-3-aminobenzamide
CID 43698803
ethyl 3-[(3-aminobenzoyl)amino]-4-methylbenzoate
CID 154574450
4-hydroxy-1-N,3-N-bis(4-iodophenyl)benzene-1,3-dicarboxamide
CID 86118799
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
3-amino-N-(3,4-dimethylphenyl)-4-hydroxybenzamide
CID 66965766
N-(5-amino-2-methylphenyl)-4-hydroxybenzamide
CID 22291140
3-amino-N-[3-(tert-butylsulfamoyl)-4-methylphenyl]benzamide
CID 119798978
N-[3-[(3-hydroxybenzoyl)amino]-4-methylphenyl]quinoline-6-carboxamide
CID 18422129
2-[(3-aminobenzoyl)amino]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 17261173
3-amino-N-(2-chloro-3-methylphenyl)benzamide
CID 113266907
N-(3-aminophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726483

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide (CID 139753100) is 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide is Cc1ccc(NC(=O)c2ccc(O)c(C(=O)Nc3ccc(C)c(NC(=O)c4cccc(N)c4)c3)c2)cc1NC(=O)c1cccc(N)c1.
What is the InChIKey of 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide?
The InChIKey is YYINTWAMOXMXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O5/c1-20-9-12-27(18-30(20)41-34(45)22-5-3-7-25(37)15-22)39-33(44)24-11-14-32(43)29(17-24)36(47)40-28-13-10-21(2)31(19-28)42-35(46)23-6-4-8-26(38)16-23/h3-19,43H,37-38H2,1-2H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46).
What are the key properties of 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide?
1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide has a molecular weight of 628.69 g/mol, XLogP of 6.18, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-[(3-aminobenzoyl)amino]-4-methylphenyl]-4-hydroxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 139753100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).