N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide

C23H26N6O4 — CID 127038244

IUPACN-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide
SMILESNCCNC(=O)c1cc2c(NCCN)c3c(c(NCCN)c2o1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C23H26N6O4/c24-5-8-27-18-14-11-15(23(32)29-10-7-26)33-22(14)19(28-9-6-25)17-16(18)20(30)12-3-1-2-4-13(12)21(17)31/h1-4,11,27-28H,5-10,24-26H2,(H,29,32)
InChIKeyGKDCOAWDHYRNED-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.64
Rot. Bonds9

About N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide

N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide (PubChem CID 127038244) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide
PubChem CID127038244
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC NameN-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide
SMILESNCCNC(=O)c1cc2c(NCCN)c3c(c(NCCN)c2o1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C23H26N6O4/c24-5-8-27-18-14-11-15(23(32)29-10-7-26)33-22(14)19(28-9-6-25)17-16(18)20(30)12-3-1-2-4-13(12)21(17)31/h1-4,11,27-28H,5-10,24-26H2,(H,29,32)
InChIKeyGKDCOAWDHYRNED-UHFFFAOYSA-N
XLogP0.64
TPSA178.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 50.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide (CID 127038244) is N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide is NCCNC(=O)c1cc2c(NCCN)c3c(c(NCCN)c2o1)C(=O)c1ccccc1C3=O.
What is the InChIKey of N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide?
The InChIKey is GKDCOAWDHYRNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c24-5-8-27-18-14-11-15(23(32)29-10-7-26)33-22(14)19(28-9-6-25)17-16(18)20(30)12-3-1-2-4-13(12)21(17)31/h1-4,11,27-28H,5-10,24-26H2,(H,29,32).
What are the key properties of N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide?
N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 0.64, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4,11-bis(2-aminoethylamino)-5,10-dioxonaphtho[2,3-f][1]benzofuran-2-carboxamide is sourced from PubChem (CID 127038244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).