1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde

C18H26N2O — CID 54289810

IUPAC1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde
SMILESCN1CCC(C2CC(C=O)CCN2Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O/c1-19-9-8-17(13-19)18-11-16(14-21)7-10-20(18)12-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3
InChIKeyRWRUQGGSDZMHEQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.42
Rot. Bonds4

About 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde

1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde (PubChem CID 54289810) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde
PubChem CID54289810
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde
SMILESCN1CCC(C2CC(C=O)CCN2Cc2ccccc2)C1
InChIInChI=1S/C18H26N2O/c1-19-9-8-17(13-19)18-11-16(14-21)7-10-20(18)12-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3
InChIKeyRWRUQGGSDZMHEQ-UHFFFAOYSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.42
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

1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-6-carboxylic acid
CID 82380236
methyl (2S,4R)-1-benzyl-2-cyclopropylpiperidine-4-carboxylate
CID 176650201
(3aR,7aR)-1,5-dibenzyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 18717968
[(2S,4R)-1-benzyl-2-cyclopropylpiperidin-4-yl]methanol
CID 176706114
5-methyl-1-[(4-propan-2-ylphenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 138459829
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385
4-(2-azabicyclo[3.1.0]hexan-2-yl)-1-phenylbutan-2-amine;tert-butyl formate
CID 174781675
(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
CID 142014962
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde (CID 54289810) is 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde is CN1CCC(C2CC(C=O)CCN2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde?
The InChIKey is RWRUQGGSDZMHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-19-9-8-17(13-19)18-11-16(14-21)7-10-20(18)12-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3.
What are the key properties of 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde?
1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde has a molecular weight of 286.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(1-methylpyrrolidin-3-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 54289810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).