3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one

C27H36N2O2 — CID 161264480

IUPAC3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one
SMILESCC(CCc1ccccc1OCCCn1c(=O)[nH]c2ccccc21)CC1CCCCC1
InChIInChI=1S/C27H36N2O2/c1-21(20-22-10-3-2-4-11-22)16-17-23-12-5-8-15-26(23)31-19-9-18-29-25-14-7-6-13-24(25)28-27(29)30/h5-8,12-15,21-22H,2-4,9-11,16-20H2,1H3,(H,28,30)
InChIKeyVCZJWWMFBZHUAK-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.34
Rot. Bonds10

About 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one

3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one (PubChem CID 161264480) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one
PubChem CID161264480
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one
SMILESCC(CCc1ccccc1OCCCn1c(=O)[nH]c2ccccc21)CC1CCCCC1
InChIInChI=1S/C27H36N2O2/c1-21(20-22-10-3-2-4-11-22)16-17-23-12-5-8-15-26(23)31-19-9-18-29-25-14-7-6-13-24(25)28-27(29)30/h5-8,12-15,21-22H,2-4,9-11,16-20H2,1H3,(H,28,30)
InChIKeyVCZJWWMFBZHUAK-UHFFFAOYSA-N
XLogP6.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one (CID 161264480) is 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one is CC(CCc1ccccc1OCCCn1c(=O)[nH]c2ccccc21)CC1CCCCC1.
What is the InChIKey of 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one?
The InChIKey is VCZJWWMFBZHUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-21(20-22-10-3-2-4-11-22)16-17-23-12-5-8-15-26(23)31-19-9-18-29-25-14-7-6-13-24(25)28-27(29)30/h5-8,12-15,21-22H,2-4,9-11,16-20H2,1H3,(H,28,30).
What are the key properties of 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one?
3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one has a molecular weight of 420.60 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 161264480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).