2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole

C21H26N2 — CID 155676737

IUPAC2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole
SMILESCCCCCc1nc2c(C(CC)c3ccccc3)cccc2[nH]1
InChIInChI=1S/C21H26N2/c1-3-5-7-15-20-22-19-14-10-13-18(21(19)23-20)17(4-2)16-11-8-6-9-12-16/h6,8-14,17H,3-5,7,15H2,1-2H3,(H,22,23)
InChIKeyHDWSVBSUJVKLSI-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.84
Rot. Bonds7

About 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole

2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole (PubChem CID 155676737) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole
PubChem CID155676737
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole
SMILESCCCCCc1nc2c(C(CC)c3ccccc3)cccc2[nH]1
InChIInChI=1S/C21H26N2/c1-3-5-7-15-20-22-19-14-10-13-18(21(19)23-20)17(4-2)16-11-8-6-9-12-16/h6,8-14,17H,3-5,7,15H2,1-2H3,(H,22,23)
InChIKeyHDWSVBSUJVKLSI-UHFFFAOYSA-N
XLogP5.84
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-undecyl-1H-benzimidazol-4-amine
CID 65427678
2-docosyl-1H-benzimidazole
CID 141189761
3-(4-propan-2-yl-1H-benzimidazol-2-yl)propan-1-amine
CID 84622657
ethyl 2-hydroxy-2-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]acetate
CID 22464951
4,5-dimethyl-2-octyl-1H-benzimidazole
CID 54123054
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
4-chloro-2-(1-phenylpropyl)-1H-benzimidazole
CID 64724538
3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
CID 139809523
3,5-didecyl-1-(1-phenylpropyl)pyridin-1-ium
CID 69387521
4-bromo-5-methyl-2-tetradecyl-1H-imidazole
CID 101319947
4-bromo-2-heptadecyl-5-methyl-1H-imidazole
CID 101319950
5-(4-methyl-1H-benzimidazol-2-yl)pentan-2-amine
CID 82846263

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole?
The IUPAC name of 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole (CID 155676737) is 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole.
What is the SMILES notation for 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole?
The canonical SMILES for 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole is CCCCCc1nc2c(C(CC)c3ccccc3)cccc2[nH]1.
What is the InChIKey of 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole?
The InChIKey is HDWSVBSUJVKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-3-5-7-15-20-22-19-14-10-13-18(21(19)23-20)17(4-2)16-11-8-6-9-12-16/h6,8-14,17H,3-5,7,15H2,1-2H3,(H,22,23).
What are the key properties of 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole?
2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole has a molecular weight of 306.45 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole is sourced from PubChem (CID 155676737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).