2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde

C21H23NO2 — CID 159685527

IUPAC2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde
SMILESCc1cc(/C=C/c2ccc(N3CCCCC3)cc2)cc(C=O)c1O
InChIInChI=1S/C21H23NO2/c1-16-13-18(14-19(15-23)21(16)24)6-5-17-7-9-20(10-8-17)22-11-3-2-4-12-22/h5-10,13-15,24H,2-4,11-12H2,1H3/b6-5+
InChIKeyMVTARQZLXRGBMM-AATRIKPKSA-N
MW321.42 g/mol
LogP4.67
Rot. Bonds4

About 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde

2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde (PubChem CID 159685527) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde
PubChem CID159685527
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde
SMILESCc1cc(/C=C/c2ccc(N3CCCCC3)cc2)cc(C=O)c1O
InChIInChI=1S/C21H23NO2/c1-16-13-18(14-19(15-23)21(16)24)6-5-17-7-9-20(10-8-17)22-11-3-2-4-12-22/h5-10,13-15,24H,2-4,11-12H2,1H3/b6-5+
InChIKeyMVTARQZLXRGBMM-AATRIKPKSA-N
XLogP4.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
CID 175083066
2-fluoro-6-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
CID 165080282
2,6-dimethyl-4-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]phenol
CID 164970433
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
CID 139552152
2-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 958834
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
2-methyl-4,6-bis[(E)-2-phenylethenyl]phenol
CID 6071425
[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enyl] formate
CID 174381521
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde?
The IUPAC name of 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde (CID 159685527) is 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde is Cc1cc(/C=C/c2ccc(N3CCCCC3)cc2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde?
The InChIKey is MVTARQZLXRGBMM-AATRIKPKSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16-13-18(14-19(15-23)21(16)24)6-5-17-7-9-20(10-8-17)22-11-3-2-4-12-22/h5-10,13-15,24H,2-4,11-12H2,1H3/b6-5+.
What are the key properties of 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde?
2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde has a molecular weight of 321.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde is sourced from PubChem (CID 159685527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).