1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole

C23H30N2O — CID 18879067

IUPAC1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole
SMILESCCC(CC)c1nc2ccccc2n1CCCCOc1ccccc1C
InChIInChI=1S/C23H30N2O/c1-4-19(5-2)23-24-20-13-7-8-14-21(20)25(23)16-10-11-17-26-22-15-9-6-12-18(22)3/h6-9,12-15,19H,4-5,10-11,16-17H2,1-3H3
InChIKeySIJJCVWMRKKTQR-UHFFFAOYSA-N
MW350.51 g/mol
LogP6.11
Rot. Bonds9

About 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole

1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole (PubChem CID 18879067) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole.

Molecular Properties

Compound Name1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole
PubChem CID18879067
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole
SMILESCCC(CC)c1nc2ccccc2n1CCCCOc1ccccc1C
InChIInChI=1S/C23H30N2O/c1-4-19(5-2)23-24-20-13-7-8-14-21(20)25(23)16-10-11-17-26-22-15-9-6-12-18(22)3/h6-9,12-15,19H,4-5,10-11,16-17H2,1-3H3
InChIKeySIJJCVWMRKKTQR-UHFFFAOYSA-N
XLogP6.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878039
(1R)-1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 92735925
(1S)-1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 92735926
N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968624
N-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967407
4-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885104
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
(1S)-1-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 962325
2-ethyl-N-[[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]methyl]butanamide
CID 17006449
1-[4-(2-methylphenoxy)butyl]-2-thiophen-2-ylbenzimidazole
CID 4230135
[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995160
1-[4-(2-methoxyphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996559

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole?
The IUPAC name of 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole (CID 18879067) is 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole.
What is the SMILES notation for 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole?
The canonical SMILES for 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole is CCC(CC)c1nc2ccccc2n1CCCCOc1ccccc1C.
What is the InChIKey of 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole?
The InChIKey is SIJJCVWMRKKTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-4-19(5-2)23-24-20-13-7-8-14-21(20)25(23)16-10-11-17-26-22-15-9-6-12-18(22)3/h6-9,12-15,19H,4-5,10-11,16-17H2,1-3H3.
What are the key properties of 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole?
1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole has a molecular weight of 350.51 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole is sourced from PubChem (CID 18879067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).