6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde

C18H27NO4 — CID 90688067

IUPAC6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde
SMILESCOc1ccc(C2CC(C=O)C(CC(C)C)C(O)N2)cc1OC
InChIInChI=1S/C18H27NO4/c1-11(2)7-14-13(10-20)8-15(19-18(14)21)12-5-6-16(22-3)17(9-12)23-4/h5-6,9-11,13-15,18-19,21H,7-8H2,1-4H3
InChIKeyGTWJZESTSGVDLA-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.53
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde

6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde (PubChem CID 90688067) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde
PubChem CID90688067
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde
SMILESCOc1ccc(C2CC(C=O)C(CC(C)C)C(O)N2)cc1OC
InChIInChI=1S/C18H27NO4/c1-11(2)7-14-13(10-20)8-15(19-18(14)21)12-5-6-16(22-3)17(9-12)23-4/h5-6,9-11,13-15,18-19,21H,7-8H2,1-4H3
InChIKeyGTWJZESTSGVDLA-UHFFFAOYSA-N
XLogP2.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 3160572
CID 3160572
CID 2893734
CID 2893734
CID 2918848
CID 2918848
CID 3237429
CID 3237429
CID 13841688
CID 13841688
CID 44348204
CID 44348204
CID 66552463
CID 66552463
CID 6466497
CID 6466497
CID 6470360
CID 6470360
CID 3121009
CID 3121009
CID 44466628
CID 44466628
CID 2965103
CID 2965103

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde (CID 90688067) is 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde is COc1ccc(C2CC(C=O)C(CC(C)C)C(O)N2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde?
The InChIKey is GTWJZESTSGVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-11(2)7-14-13(10-20)8-15(19-18(14)21)12-5-6-16(22-3)17(9-12)23-4/h5-6,9-11,13-15,18-19,21H,7-8H2,1-4H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde?
6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde has a molecular weight of 321.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-hydroxy-3-(2-methylpropyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 90688067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).