(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine

C23H29N — CID 100963528

IUPAC(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine
SMILESCc1cccc(C)c1C/C=C/[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C23H29N/c1-19-10-8-11-20(2)23(19)16-9-15-22-14-6-7-17-24(22)18-21-12-4-3-5-13-21/h3-5,8-13,15,22H,6-7,14,16-18H2,1-2H3/b15-9+/t22-/m0/s1
InChIKeyMGBULHVUZLJYHW-OZOJFGJPSA-N
MW319.49 g/mol
LogP5.46
Rot. Bonds5

About (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine

(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine (PubChem CID 100963528) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine.

Molecular Properties

Compound Name(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine
PubChem CID100963528
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine
SMILESCc1cccc(C)c1C/C=C/[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C23H29N/c1-19-10-8-11-20(2)23(19)16-9-15-22-14-6-7-17-24(22)18-21-12-4-3-5-13-21/h3-5,8-13,15,22H,6-7,14,16-18H2,1-2H3/b15-9+/t22-/m0/s1
InChIKeyMGBULHVUZLJYHW-OZOJFGJPSA-N
XLogP5.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-2-[(E)-3-phenylprop-1-enyl]piperidine
CID 11022672
1-benzyl-2-[(Z)-2-methoxyethenyl]piperidine
CID 102408699
1-benzyl-2-[(E)-but-1-en-3-ynyl]piperidine
CID 15867084
1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
ethyl (E)-3-[(2R)-1-benzylpyrrolidin-2-yl]prop-2-enoate
CID 100980748
1-benzyl-2-[(E)-2-nitroethenyl]pyrrolidine
CID 130137463
1-[(4-methylphenyl)methyl]piperidine-2-carbaldehyde
CID 62655332
2-(1-benzylpiperidin-2-yl)-3-methylpyridine
CID 102539039
1-benzyl-2-fluoropiperidine
CID 54431864
(2R)-1-benzylpiperidin-2-amine
CID 97050484
1-[(4-methoxyphenyl)methyl]-2-[(E)-prop-1-enyl]piperidine
CID 102449955
(2S)-1-benzyl-2-propylpiperidine
CID 71407726

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine?
The IUPAC name of (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine (CID 100963528) is (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine.
What is the SMILES notation for (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine?
The canonical SMILES for (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine is Cc1cccc(C)c1C/C=C/[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine?
The InChIKey is MGBULHVUZLJYHW-OZOJFGJPSA-N. The full InChI is InChI=1S/C23H29N/c1-19-10-8-11-20(2)23(19)16-9-15-22-14-6-7-17-24(22)18-21-12-4-3-5-13-21/h3-5,8-13,15,22H,6-7,14,16-18H2,1-2H3/b15-9+/t22-/m0/s1.
What are the key properties of (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine?
(2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine has a molecular weight of 319.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-[(E)-3-(2,6-dimethylphenyl)prop-1-enyl]piperidine is sourced from PubChem (CID 100963528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).