4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide

C22H20N6O4 — CID 143334186

IUPAC4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide
SMILESNC(=O)/C(N)=C(\Nc1ccc(C(=O)Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C22H20N6O4/c23-18-11-10-16(28(31)32)12-17(18)20(19(24)21(25)29)26-15-8-6-13(7-9-15)22(30)27-14-4-2-1-3-5-14/h1-12,26H,23-24H2,(H2,25,29)(H,27,30)/b20-19+
InChIKeyFCPOJTXBUNBYFZ-FMQUCBEESA-N
MW432.44 g/mol
LogP2.65
Rot. Bonds7

About 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide

4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide (PubChem CID 143334186) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide
PubChem CID143334186
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide
SMILESNC(=O)/C(N)=C(\Nc1ccc(C(=O)Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C22H20N6O4/c23-18-11-10-16(28(31)32)12-17(18)20(19(24)21(25)29)26-15-8-6-13(7-9-15)22(30)27-14-4-2-1-3-5-14/h1-12,26H,23-24H2,(H2,25,29)(H,27,30)/b20-19+
InChIKeyFCPOJTXBUNBYFZ-FMQUCBEESA-N
XLogP2.65
TPSA179.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide?
The IUPAC name of 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide (CID 143334186) is 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide?
The canonical SMILES for 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide is NC(=O)/C(N)=C(\Nc1ccc(C(=O)Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide?
The InChIKey is FCPOJTXBUNBYFZ-FMQUCBEESA-N. The full InChI is InChI=1S/C22H20N6O4/c23-18-11-10-16(28(31)32)12-17(18)20(19(24)21(25)29)26-15-8-6-13(7-9-15)22(30)27-14-4-2-1-3-5-14/h1-12,26H,23-24H2,(H2,25,29)(H,27,30)/b20-19+.
What are the key properties of 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide?
4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide has a molecular weight of 432.44 g/mol, XLogP of 2.65, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2,3-diamino-1-(2-amino-5-nitrophenyl)-3-oxoprop-1-enyl]amino]-N-phenylbenzamide is sourced from PubChem (CID 143334186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).