1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide

C22H15N5O3 — CID 67823917

IUPAC1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide
SMILESN#Cc1c(N)c2c(c(N)c1C(=O)Nc1ccc(N)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15N5O3/c23-9-14-15(22(30)27-11-7-5-10(24)6-8-11)19(26)17-16(18(14)25)20(28)12-3-1-2-4-13(12)21(17)29/h1-8H,24-26H2,(H,27,30)
InChIKeyBOAVXTKKFDYTIX-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.33
Rot. Bonds2

About 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide

1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide (PubChem CID 67823917) has the molecular formula C22H15N5O3 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound Name1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide
PubChem CID67823917
Molecular FormulaC22H15N5O3
Molecular Weight397.39 g/mol
Exact Mass397.12
IUPAC Name1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide
SMILESN#Cc1c(N)c2c(c(N)c1C(=O)Nc1ccc(N)cc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H15N5O3/c23-9-14-15(22(30)27-11-7-5-10(24)6-8-11)19(26)17-16(18(14)25)20(28)12-3-1-2-4-13(12)21(17)29/h1-8H,24-26H2,(H,27,30)
InChIKeyBOAVXTKKFDYTIX-UHFFFAOYSA-N
XLogP2.33
TPSA165.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide (CID 67823917) is 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide is N#Cc1c(N)c2c(c(N)c1C(=O)Nc1ccc(N)cc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is BOAVXTKKFDYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3/c23-9-14-15(22(30)27-11-7-5-10(24)6-8-11)19(26)17-16(18(14)25)20(28)12-3-1-2-4-13(12)21(17)29/h1-8H,24-26H2,(H,27,30).
What are the key properties of 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide?
1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-N-(4-aminophenyl)-3-cyano-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 67823917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).