3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide

C20H20N4O2 — CID 166779939

IUPAC3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide
SMILESNc1ccc(NC(=O)c2cccc(C(O)Nc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C20H20N4O2/c21-15-4-8-17(9-5-15)23-19(25)13-2-1-3-14(12-13)20(26)24-18-10-6-16(22)7-11-18/h1-12,19,23,25H,21-22H2,(H,24,26)
InChIKeyROCJBILNUMVJCS-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.21
Rot. Bonds5

About 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide

3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide (PubChem CID 166779939) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide.

Molecular Properties

Compound Name3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide
PubChem CID166779939
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide
SMILESNc1ccc(NC(=O)c2cccc(C(O)Nc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C20H20N4O2/c21-15-4-8-17(9-5-15)23-19(25)13-2-1-3-14(12-13)20(26)24-18-10-6-16(22)7-11-18/h1-12,19,23,25H,21-22H2,(H,24,26)
InChIKeyROCJBILNUMVJCS-UHFFFAOYSA-N
XLogP3.21
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
N-(4-iodophenyl)-3-propan-2-ylbenzamide
CID 175863152
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
N-(4-aminophenyl)benzamide;ethane;ethene
CID 144544387
3-amino-N-(4-phenylphenyl)benzamide
CID 757806
3-amino-N-(4-butan-2-ylphenyl)benzamide
CID 20667037
2-N,6-N-bis[4-(4-aminoanilino)phenyl]naphthalene-2,6-dicarboxamide
CID 141400871
3-[amino(phenyl)carbamoyl]-5-[anilino(hydroxy)methyl]-N-phenylbenzamide
CID 123994342
N-(4-aminophenyl)-4-(2-methylpropanoyl)benzamide;2-methylpropane
CID 144512975
3-iodo-N-(4-propan-2-ylphenyl)benzamide
CID 1154174

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide?
The IUPAC name of 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide (CID 166779939) is 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide.
What is the SMILES notation for 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide?
The canonical SMILES for 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide is Nc1ccc(NC(=O)c2cccc(C(O)Nc3ccc(N)cc3)c2)cc1.
What is the InChIKey of 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide?
The InChIKey is ROCJBILNUMVJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-15-4-8-17(9-5-15)23-19(25)13-2-1-3-14(12-13)20(26)24-18-10-6-16(22)7-11-18/h1-12,19,23,25H,21-22H2,(H,24,26).
What are the key properties of 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide?
3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide has a molecular weight of 348.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminoanilino)-hydroxymethyl]-N-(4-aminophenyl)benzamide is sourced from PubChem (CID 166779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).