formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol

C28H39N3O5 — CID 142545601

IUPACformaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol
SMILESC=O.CNC(C)CCc1c(O)ccc2c1nc(C(O)c1ccccc1)n2C1CCC(C=O)CC1.CO
InChIInChI=1S/C26H33N3O3.CH4O.CH2O/c1-17(27-2)8-13-21-23(31)15-14-22-24(21)28-26(25(32)19-6-4-3-5-7-19)29(22)20-11-9-18(16-30)10-12-20;2*1-2/h3-7,14-18,20,25,27,31-32H,8-13H2,1-2H3;2H,1H3;1H2
InChIKeyYGKJGEZTDKAUAP-UHFFFAOYSA-N
MW497.64 g/mol
LogP3.72
Rot. Bonds8

About formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol

formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol (PubChem CID 142545601) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol.

Molecular Properties

Compound Nameformaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol
PubChem CID142545601
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nameformaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol
SMILESC=O.CNC(C)CCc1c(O)ccc2c1nc(C(O)c1ccccc1)n2C1CCC(C=O)CC1.CO
InChIInChI=1S/C26H33N3O3.CH4O.CH2O/c1-17(27-2)8-13-21-23(31)15-14-22-24(21)28-26(25(32)19-6-4-3-5-7-19)29(22)20-11-9-18(16-30)10-12-20;2*1-2/h3-7,14-18,20,25,27,31-32H,8-13H2,1-2H3;2H,1H3;1H2
InChIKeyYGKJGEZTDKAUAP-UHFFFAOYSA-N
XLogP3.72
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;formic acid;2-[hydroxy-(1-methylindol-5-yl)methyl]-4-[3-(methylamino)butyl]-1-(3-methylcyclohexyl)benzimidazol-5-ol
CID 142545552
3-(4-formylcyclohexyl)-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane
CID 142545695
3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
CID 142546065
3-(4-formylcyclohexyl)-2-(2-hydroxy-1-phenylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carbaldehyde;methanol;methoxymethane
CID 142546171
3-[1-(5,5-difluorooxan-3-yl)-5-hydroxy-4-[3-(methylamino)butyl]benzimidazol-2-yl]-2-(4-methylphenyl)propanoic acid
CID 142546037
2-benzyl-1-cyclohexyl-4-[3-(methylamino)propyl]benzimidazol-5-ol
CID 142545693
formaldehyde;4-[5-(methylamino)-2-(2-phenylethyl)-1-piperidin-4-ylbenzimidazol-4-yl]butan-2-ol
CID 142545843
4-[1-(2-azaspiro[3.5]nonan-7-yl)-2-benzyl-5-(methylamino)benzimidazol-4-yl]butan-2-ol;formaldehyde
CID 142546325
methanol;methyl 2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-3-(4-formylcyclohexyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142545765
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710640
4-cyclopropyl-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 113300260
2-(4-formylpiperidin-1-yl)-N-methyl-N-phenylacetamide
CID 62656804

Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol?
The IUPAC name of formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol (CID 142545601) is formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol.
What is the SMILES notation for formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol?
The canonical SMILES for formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol is C=O.CNC(C)CCc1c(O)ccc2c1nc(C(O)c1ccccc1)n2C1CCC(C=O)CC1.CO.
What is the InChIKey of formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol?
The InChIKey is YGKJGEZTDKAUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.CH4O.CH2O/c1-17(27-2)8-13-21-23(31)15-14-22-24(21)28-26(25(32)19-6-4-3-5-7-19)29(22)20-11-9-18(16-30)10-12-20;2*1-2/h3-7,14-18,20,25,27,31-32H,8-13H2,1-2H3;2H,1H3;1H2.
What are the key properties of formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol?
formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol has a molecular weight of 497.64 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-[5-hydroxy-2-[hydroxy(phenyl)methyl]-4-[3-(methylamino)butyl]benzimidazol-1-yl]cyclohexane-1-carbaldehyde;methanol is sourced from PubChem (CID 142545601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).