3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde

C27H29NO2 — CID 22716807

IUPAC3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde
SMILESO=Cc1ccc(OCc2ccccc2)c(CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H29NO2/c29-20-25-11-12-27(30-21-24-9-5-2-6-10-24)26(18-25)19-28-15-13-23(14-16-28)17-22-7-3-1-4-8-22/h1-12,18,20,23H,13-17,19,21H2
InChIKeyHVISLGBCHHWICI-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.53
Rot. Bonds8

About 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde

3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde (PubChem CID 22716807) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde
PubChem CID22716807
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde
SMILESO=Cc1ccc(OCc2ccccc2)c(CN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C27H29NO2/c29-20-25-11-12-27(30-21-24-9-5-2-6-10-24)26(18-25)19-28-15-13-23(14-16-28)17-22-7-3-1-4-8-22/h1-12,18,20,23H,13-17,19,21H2
InChIKeyHVISLGBCHHWICI-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.53
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

2-[(5Z)-5-[[3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 20728539
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
CID 139985120
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
3-[[benzyl(ethyl)amino]methyl]-4-phenylmethoxybenzaldehyde
CID 22716790
bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide
CID 11204409
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
CID 2491619
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
N-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 70726913

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde (CID 22716807) is 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde is O=Cc1ccc(OCc2ccccc2)c(CN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde?
The InChIKey is HVISLGBCHHWICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c29-20-25-11-12-27(30-21-24-9-5-2-6-10-24)26(18-25)19-28-15-13-23(14-16-28)17-22-7-3-1-4-8-22/h1-12,18,20,23H,13-17,19,21H2.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde?
3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde has a molecular weight of 399.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 22716807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).