2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide

C20H17ClN4O2 — CID 23501662

IUPAC2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)N(c2ccccc2)c2ccc(N)cc2)c(Cl)c1N
InChIInChI=1S/C20H17ClN4O2/c21-17-15(10-11-16(18(17)23)19(24)26)20(27)25(13-4-2-1-3-5-13)14-8-6-12(22)7-9-14/h1-11H,22-23H2,(H2,24,26)
InChIKeyXSTYWWUIQBMJSH-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.58
Rot. Bonds4

About 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide

2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide (PubChem CID 23501662) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide
PubChem CID23501662
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)N(c2ccccc2)c2ccc(N)cc2)c(Cl)c1N
InChIInChI=1S/C20H17ClN4O2/c21-17-15(10-11-16(18(17)23)19(24)26)20(27)25(13-4-2-1-3-5-13)14-8-6-12(22)7-9-14/h1-11H,22-23H2,(H2,24,26)
InChIKeyXSTYWWUIQBMJSH-UHFFFAOYSA-N
XLogP3.58
TPSA115.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide (CID 23501662) is 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)N(c2ccccc2)c2ccc(N)cc2)c(Cl)c1N.
What is the InChIKey of 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide?
The InChIKey is XSTYWWUIQBMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-17-15(10-11-16(18(17)23)19(24)26)20(27)25(13-4-2-1-3-5-13)14-8-6-12(22)7-9-14/h1-11H,22-23H2,(H2,24,26).
What are the key properties of 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide?
2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide has a molecular weight of 380.84 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-N-(4-aminophenyl)-3-chloro-4-N-phenylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 23501662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).