3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal

C29H33NO2 — CID 142660543

IUPAC3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal
SMILESCC(C=O)CN1CCC(Cc2ccccc2)(c2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C29H33NO2/c1-24(22-31)21-30-18-16-29(17-19-30,20-25-10-4-2-5-11-25)27-14-8-9-15-28(27)32-23-26-12-6-3-7-13-26/h2-15,22,24H,16-21,23H2,1H3
InChIKeyQRFRYUJNCIXKLJ-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.68
Rot. Bonds9

About 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal

3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal (PubChem CID 142660543) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal.

Molecular Properties

Compound Name3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal
PubChem CID142660543
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal
SMILESCC(C=O)CN1CCC(Cc2ccccc2)(c2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C29H33NO2/c1-24(22-31)21-30-18-16-29(17-19-30,20-25-10-4-2-5-11-25)27-14-8-9-15-28(27)32-23-26-12-6-3-7-13-26/h2-15,22,24H,16-21,23H2,1H3
InChIKeyQRFRYUJNCIXKLJ-UHFFFAOYSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 101083628
CID 101083628
1-[1-(2-phenylmethoxyphenyl)cyclopropyl]piperidin-4-one
CID 167714044
(E)-4-phenylmethoxypent-2-enal
CID 59042461
2-[2-methyl-1-(2-phenylmethoxyphenyl)cyclopropyl]oxyacetic acid
CID 174211752
(2S)-2-methyl-5-phenylmethoxypentanal
CID 11218003
1-(2-hydroxy-3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117457732
1-[(2-bromo-6-phenylmethoxyphenyl)methyl]-4,4-difluoropiperidine
CID 171934418
(2S,4S)-2-methyl-4-phenylmethoxypentanal
CID 10632107
1-(2-hydroxy-3-phenylmethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117497648
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
1-(2-phenylmethoxyphenoxy)azetidin-2-one
CID 67621881
N-methyl-N-[1-(4-phenylmethoxyphenyl)cyclohexyl]formamide
CID 87957144

Frequently Asked Questions

What is the IUPAC name of 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal?
The IUPAC name of 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal (CID 142660543) is 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal.
What is the SMILES notation for 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal?
The canonical SMILES for 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal is CC(C=O)CN1CCC(Cc2ccccc2)(c2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal?
The InChIKey is QRFRYUJNCIXKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-24(22-31)21-30-18-16-29(17-19-30,20-25-10-4-2-5-11-25)27-14-8-9-15-28(27)32-23-26-12-6-3-7-13-26/h2-15,22,24H,16-21,23H2,1H3.
What are the key properties of 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal?
3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal has a molecular weight of 427.59 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-benzyl-4-(2-phenylmethoxyphenyl)piperidin-1-yl]-2-methylpropanal is sourced from PubChem (CID 142660543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).