1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde

C30H33NO4 — CID 123162290

IUPAC1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde
SMILESC=C(C)c1cc(C(O)N2CCC(C=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C30H33NO4/c1-22(2)26-17-27(30(33)31-15-13-23(19-32)14-16-31)29(35-21-25-11-7-4-8-12-25)18-28(26)34-20-24-9-5-3-6-10-24/h3-12,17-19,23,30,33H,1,13-16,20-21H2,2H3
InChIKeyLXRKLLCNOZRGPE-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.78
Rot. Bonds10

About 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde

1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde (PubChem CID 123162290) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde
PubChem CID123162290
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde
SMILESC=C(C)c1cc(C(O)N2CCC(C=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C30H33NO4/c1-22(2)26-17-27(30(33)31-15-13-23(19-32)14-16-31)29(35-21-25-11-7-4-8-12-25)18-28(26)34-20-24-9-5-3-6-10-24/h3-12,17-19,23,30,33H,1,13-16,20-21H2,2H3
InChIKeyLXRKLLCNOZRGPE-UHFFFAOYSA-N
XLogP5.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]piperidine-4-carbaldehyde
CID 89497829
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
2,4-bis(phenylmethoxy)-1-prop-1-en-2-ylbenzene
CID 24773359
(2S)-2-(4-hydroxypiperidin-1-yl)-2-(2-phenylmethoxyphenyl)acetic acid
CID 97193493
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 46915491
(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171265338
1-[(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282985
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 135336988
N-[2-(morpholine-4-carbonyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 146316459
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde (CID 123162290) is 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde is C=C(C)c1cc(C(O)N2CCC(C=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde?
The InChIKey is LXRKLLCNOZRGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-22(2)26-17-27(30(33)31-15-13-23(19-32)14-16-31)29(35-21-25-11-7-4-8-12-25)18-28(26)34-20-24-9-5-3-6-10-24/h3-12,17-19,23,30,33H,1,13-16,20-21H2,2H3.
What are the key properties of 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde?
1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde has a molecular weight of 471.60 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-hydroxymethyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 123162290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).