2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione

C17H18N2O2 — CID 123911639

IUPAC2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione
SMILESCCCn1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H18N2O2/c1-4-9-19-14-13(18-17(19)10(2)3)11-7-5-6-8-12(11)15(20)16(14)21/h5-8,10H,4,9H2,1-3H3
InChIKeySZKHVGXODCDVGJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.46
Rot. Bonds3

About 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione

2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione (PubChem CID 123911639) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione
PubChem CID123911639
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione
SMILESCCCn1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H18N2O2/c1-4-9-19-14-13(18-17(19)10(2)3)11-7-5-6-8-12(11)15(20)16(14)21/h5-8,10H,4,9H2,1-3H3
InChIKeySZKHVGXODCDVGJ-UHFFFAOYSA-N
XLogP3.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
CID 123812154
3-ethyl-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione;2-propan-2-yl-3H-benzo[e]benzimidazole-4,5-dione
CID 157330930
3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione
CID 91972714
3-butyl-5-(2-methylphenyl)-2-propan-2-ylimidazol-4-amine
CID 62220345
2-(1-butyl-5-phenyl-2-propan-2-ylimidazol-4-yl)sulfanylacetic acid
CID 110179896
5-(5-bromo-2-methoxyphenyl)-2-propan-2-yl-3-propylimidazol-4-amine
CID 62219092
3-methyl-2-phenylindeno[1,2-d]imidazol-4-one
CID 86059747
1-ethyl-2-propan-2-ylbenzimidazole
CID 962427
5-(3,4-dimethylphenyl)-2-propan-2-yl-3-propylimidazol-4-amine
CID 63469456
methyl-[(1S)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]azanium
CID 6941068
1-benzyl-4,5-diphenyl-2-propan-2-ylimidazole
CID 102274301
3-ethyl-6-phenyl-2-propan-2-yl-5-prop-2-ynylpyrimidin-4-one
CID 19091306

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione?
The IUPAC name of 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione (CID 123911639) is 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione is CCCn1c(C(C)C)nc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione?
The InChIKey is SZKHVGXODCDVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-4-9-19-14-13(18-17(19)10(2)3)11-7-5-6-8-12(11)15(20)16(14)21/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione?
2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione has a molecular weight of 282.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-propylbenzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 123911639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).