1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one

C27H28N4O2 — CID 11259244

IUPAC1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccc(O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C27H28N4O2/c1-19(2)15-16-29-23-8-4-3-7-22(23)28-26(29)18-31-25-10-6-5-9-24(25)30(27(31)33)17-20-11-13-21(32)14-12-20/h3-14,19,32H,15-18H2,1-2H3
InChIKeyCTGCMRZNXUYDJR-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.00
Rot. Bonds7

About 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one

1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one (PubChem CID 11259244) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
PubChem CID11259244
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccc(O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C27H28N4O2/c1-19(2)15-16-29-23-8-4-3-7-22(23)28-26(29)18-31-25-10-6-5-9-24(25)30(27(31)33)17-20-11-13-21(32)14-12-20/h3-14,19,32H,15-18H2,1-2H3
InChIKeyCTGCMRZNXUYDJR-UHFFFAOYSA-N
XLogP5.00
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one (CID 11259244) is 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(O)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one?
The InChIKey is CTGCMRZNXUYDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19(2)15-16-29-23-8-4-3-7-22(23)28-26(29)18-31-25-10-6-5-9-24(25)30(27(31)33)17-20-11-13-21(32)14-12-20/h3-14,19,32H,15-18H2,1-2H3.
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one?
1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one has a molecular weight of 440.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 11259244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).