3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde

C29H36N2O4 — CID 87721226

IUPAC3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
SMILESCN(CCCOc1cccc(C=O)c1)CCc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C29H36N2O4/c1-31(17-9-19-34-26-15-8-10-23(20-26)22-32)18-16-27-21-30-28(35-27)29(33,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2,4-5,8,10-12,15,20-22,25,33H,3,6-7,9,13-14,16-19H2,1H3
InChIKeyQWHXXHZSIMXAAU-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.25
Rot. Bonds12

About 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde

3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde (PubChem CID 87721226) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde.

Molecular Properties

Compound Name3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
PubChem CID87721226
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
SMILESCN(CCCOc1cccc(C=O)c1)CCc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C29H36N2O4/c1-31(17-9-19-34-26-15-8-10-23(20-26)22-32)18-16-27-21-30-28(35-27)29(33,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2,4-5,8,10-12,15,20-22,25,33H,3,6-7,9,13-14,16-19H2,1H3
InChIKeyQWHXXHZSIMXAAU-UHFFFAOYSA-N
XLogP5.25
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-[5-[2-[2-aminoethyl(methyl)amino]ethyl]-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
CID 69189545
5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 44815228
7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 25016788
3-[3-[2-[2-[hydroxy(phenyl)methyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde
CID 143732297
(R)-cyclohexyl-[5-[[8-methoxyoctyl(methyl)amino]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 70790454
(S)-[5-(2-bromoethyl)-1,3-oxazol-2-yl]-cyclohexyl-phenylmethanol
CID 174589979
4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]benzaldehyde
CID 87720668
tert-butyl N-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]-N-[2-[(4-formylbenzoyl)amino]ethyl]carbamate
CID 87721119
[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
CID 159912607
3-[3-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]propylamino]-N-(4-formylphenyl)propanamide
CID 87731028
[5-(2-bromoethyl)thiophen-2-yl]methyl-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl]carbamic acid
CID 143937465
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate
CID 24875343

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
The IUPAC name of 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde (CID 87721226) is 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde.
What is the SMILES notation for 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
The canonical SMILES for 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde is CN(CCCOc1cccc(C=O)c1)CCc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
The InChIKey is QWHXXHZSIMXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-31(17-9-19-34-26-15-8-10-23(20-26)22-32)18-16-27-21-30-28(35-27)29(33,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2,4-5,8,10-12,15,20-22,25,33H,3,6-7,9,13-14,16-19H2,1H3.
What are the key properties of 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde?
3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde has a molecular weight of 476.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]benzaldehyde is sourced from PubChem (CID 87721226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).