2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C18H15N3O3 — CID 10496003

IUPAC2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCCO)nc21
InChIInChI=1S/C18H15N3O3/c22-8-7-19-9-14-20-13-6-5-12-15(16(13)21-14)18(24)11-4-2-1-3-10(11)17(12)23/h1-6,19,22H,7-9H2,(H,20,21)
InChIKeyMKPITDAXFBBDSE-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.42
Rot. Bonds4

About 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 10496003) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID10496003
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCCO)nc21
InChIInChI=1S/C18H15N3O3/c22-8-7-19-9-14-20-13-6-5-12-15(16(13)21-14)18(24)11-4-2-1-3-10(11)17(12)23/h1-6,19,22H,7-9H2,(H,20,21)
InChIKeyMKPITDAXFBBDSE-UHFFFAOYSA-N
XLogP1.42
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372105
1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
CID 158131860
2-phenyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 11674223
disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
CID 56649144
2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357965
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
CID 157065645
2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357961
1,2-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 56618724
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,4-dioxa-8-azaspiro[4.5]decane;2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
CID 157292437
5-[5-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 102471266
2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 102455931

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 10496003) is 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCCO)nc21.
What is the InChIKey of 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is MKPITDAXFBBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-8-7-19-9-14-20-13-6-5-12-15(16(13)21-14)18(24)11-4-2-1-3-10(11)17(12)23/h1-6,19,22H,7-9H2,(H,20,21).
What are the key properties of 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 321.34 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 10496003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).