7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde

C14H18N2O2 — CID 118864224

IUPAC7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2[nH]c(CCC(C)C)nc12
InChIInChI=1S/C14H18N2O2/c1-9(2)4-5-13-15-11-6-10(8-17)7-12(18-3)14(11)16-13/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyCDHAUEDPRXMJFY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.97
Rot. Bonds5

About 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde

7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde (PubChem CID 118864224) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde
PubChem CID118864224
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde
SMILESCOc1cc(C=O)cc2[nH]c(CCC(C)C)nc12
InChIInChI=1S/C14H18N2O2/c1-9(2)4-5-13-15-11-6-10(8-17)7-12(18-3)14(11)16-13/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyCDHAUEDPRXMJFY-UHFFFAOYSA-N
XLogP2.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde 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 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde?
The IUPAC name of 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde (CID 118864224) is 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde.
What is the SMILES notation for 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde?
The canonical SMILES for 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde is COc1cc(C=O)cc2[nH]c(CCC(C)C)nc12.
What is the InChIKey of 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde?
The InChIKey is CDHAUEDPRXMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)4-5-13-15-11-6-10(8-17)7-12(18-3)14(11)16-13/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde?
7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(3-methylbutyl)-3H-benzimidazole-5-carbaldehyde is sourced from PubChem (CID 118864224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).