1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde

C21H25NO — CID 174367188

IUPAC1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
SMILESCc1ccc(CC2CCN(Cc3ccccc3)CC2C=O)cc1
InChIInChI=1S/C21H25NO/c1-17-7-9-18(10-8-17)13-20-11-12-22(15-21(20)16-23)14-19-5-3-2-4-6-19/h2-10,16,20-21H,11-15H2,1H3
InChIKeyFVNLTTIUHBSLAP-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.87
Rot. Bonds5

About 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde

1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde (PubChem CID 174367188) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
PubChem CID174367188
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde
SMILESCc1ccc(CC2CCN(Cc3ccccc3)CC2C=O)cc1
InChIInChI=1S/C21H25NO/c1-17-7-9-18(10-8-17)13-20-11-12-22(15-21(20)16-23)14-19-5-3-2-4-6-19/h2-10,16,20-21H,11-15H2,1H3
InChIKeyFVNLTTIUHBSLAP-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
1-[(3S,4R)-1-benzyl-3-ethenylpiperidin-4-yl]propan-2-one
CID 102003343
1-benzyl-3-[(4-ethylphenyl)methyl]piperidin-4-ol
CID 110538160
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
CID 142014962
(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-ol
CID 15450831
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
(1-benzyl-3-chloropiperidin-4-yl) 4-methylbenzoate
CID 67644736
1-benzyl-4-(iodomethyl)piperidin-3-ol
CID 71649873
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde (CID 174367188) is 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde is Cc1ccc(CC2CCN(Cc3ccccc3)CC2C=O)cc1.
What is the InChIKey of 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde?
The InChIKey is FVNLTTIUHBSLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-17-7-9-18(10-8-17)13-20-11-12-22(15-21(20)16-23)14-19-5-3-2-4-6-19/h2-10,16,20-21H,11-15H2,1H3.
What are the key properties of 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde?
1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde has a molecular weight of 307.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-methylphenyl)methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 174367188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).