methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde

C29H34N2O2 — CID 153381825

IUPACmethanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde
SMILESCO.Cc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2cc(C=O)ccc21
InChIInChI=1S/C28H30N2O.CH4O/c1-19(2)15-22-9-12-24(13-10-22)21(4)28-29-26-16-23(18-31)11-14-27(26)30(28)17-25-8-6-5-7-20(25)3;1-2/h5-14,16,18-19,21H,15,17H2,1-4H3;2H,1H3
InChIKeyCKPUHMFOIFXPNU-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.16
Rot. Bonds7

About methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde

methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde (PubChem CID 153381825) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Namemethanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde
PubChem CID153381825
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Namemethanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde
SMILESCO.Cc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2cc(C=O)ccc21
InChIInChI=1S/C28H30N2O.CH4O/c1-19(2)15-22-9-12-24(13-10-22)21(4)28-29-26-16-23(18-31)11-14-27(26)30(28)17-25-8-6-5-7-20(25)3;1-2/h5-14,16,18-19,21H,15,17H2,1-4H3;2H,1H3
InChIKeyCKPUHMFOIFXPNU-UHFFFAOYSA-N
XLogP6.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carboxylic acid;ethane
CID 153381632
1-[(2-methoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 3269315
1-[(3-methylphenyl)methyl]-2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 7025660
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-2-ylmethyl)benzimidazole
CID 70688122
1-[(2-methylphenyl)methyl]-2-propan-2-ylbenzimidazol-5-amine
CID 62506386
5-[(2-chlorophenyl)methoxy]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
CID 134149887
2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-1-[(Z)-3-phenylprop-2-enyl]benzimidazole
CID 40592569
methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-1-yl]acetate
CID 16996305
1-[(3,4-diethoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 70696453
1-butyl-2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
CID 7011097
N-[1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]formamide
CID 2987392
2-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-1-nonylbenzimidazole
CID 94366022

Frequently Asked Questions

What is the IUPAC name of methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde?
The IUPAC name of methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde (CID 153381825) is methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde.
What is the SMILES notation for methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde?
The canonical SMILES for methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde is CO.Cc1ccccc1Cn1c(C(C)c2ccc(CC(C)C)cc2)nc2cc(C=O)ccc21.
What is the InChIKey of methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde?
The InChIKey is CKPUHMFOIFXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O.CH4O/c1-19(2)15-22-9-12-24(13-10-22)21(4)28-29-26-16-23(18-31)11-14-27(26)30(28)17-25-8-6-5-7-20(25)3;1-2/h5-14,16,18-19,21H,15,17H2,1-4H3;2H,1H3.
What are the key properties of methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde?
methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde has a molecular weight of 442.60 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;1-[(2-methylphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 153381825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).