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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Related Compounds

methyl 4-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]butanoate
CID 158877214
1-(4-cyclohexyl-3-methylbutyl)-2-phenylmethoxybenzene
CID 158571667
1-(4-cyclohexyl-3-methylbutyl)-2-(cyclopropylmethoxy)benzene
CID 160519985
1-[2-(4-cyclohexyl-3-methylbutyl)phenoxy]-3-methylbutan-2-ol
CID 160819489
3-[3-(piperidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937761
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-(3-piperidin-4-yloxypropyl)-1H-benzimidazol-2-one
CID 106937632
3-[3-(pyrrolidin-2-ylmethoxy)propyl]-1H-benzimidazol-2-one
CID 106937791
4-[3-(2-oxo-3H-benzimidazol-1-yl)propoxy]benzaldehyde
CID 38898419
3-[3-(2-amino-2-methylpropoxy)propyl]-1H-benzimidazol-2-one
CID 106938183
3-[3-(4-aminophenoxy)propyl]-1H-benzimidazol-2-one
CID 61035080

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).