2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C25H21N3O3 — CID 139178035

IUPAC2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)c(O)c1
InChIInChI=1S/C25H21N3O3/c1-3-28(4-2)14-9-10-17(20(29)13-14)25-26-19-12-11-18-21(22(19)27-25)24(31)16-8-6-5-7-15(16)23(18)30/h5-13,29H,3-4H2,1-2H3,(H,26,27)
InChIKeyCEDXKBRESKNKAW-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.56
Rot. Bonds4

About 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 139178035) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID139178035
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)c(O)c1
InChIInChI=1S/C25H21N3O3/c1-3-28(4-2)14-9-10-17(20(29)13-14)25-26-19-12-11-18-21(22(19)27-25)24(31)16-8-6-5-7-15(16)23(18)30/h5-13,29H,3-4H2,1-2H3,(H,26,27)
InChIKeyCEDXKBRESKNKAW-UHFFFAOYSA-N
XLogP4.56
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US11028054, Example 46
CID 146525317
2-(4'-tert-butylbiphenyl-3-yl)-9-hydroxy-3H-naphtho[1,2-d]imidazole-7-carboxylic acid
CID 10342985
US11028054, Example 20
CID 146525333
2-[4-(dimethylamino)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 44251214
2-(4-hydroxy-3-methoxyphenyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 135908526
2-[[ethyl(methyl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53371968
5-Hydroxy-2-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-3H-benzoimidazole-4-carbaldehyde
CID 54576004
2-[4-(3-hydroxyphenyl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 58073812
[(4aS)-7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 91663472
2-[4-(4-hydroxyphenyl)phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
CID 136065158
2-(2-Hydroxyphenyl)-3h-anthra[2,1-d]imidazole-6,11-dione
CID 136082729
2-(2-hydroxyphenyl)-N-methyl-1H-benzimidazole-4-carboxamide
CID 137189921

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 139178035) is 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CCN(CC)c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)c(O)c1.
What is the InChIKey of 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is CEDXKBRESKNKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-3-28(4-2)14-9-10-17(20(29)13-14)25-26-19-12-11-18-21(22(19)27-25)24(31)16-8-6-5-7-15(16)23(18)30/h5-13,29H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 411.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-hydroxyphenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 139178035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).