4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine

C21H25NO — CID 97356007

IUPAC4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine
SMILESC1=C(Cc2ccccc2)CCN(CCCOc2ccccc2)C1
InChIInChI=1S/C21H25NO/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-12H,7,13-18H2
InChIKeyOQXJUTXZFXDKKV-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.33
Rot. Bonds7

About 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine

4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine (PubChem CID 97356007) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine
PubChem CID97356007
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine
SMILESC1=C(Cc2ccccc2)CCN(CCCOc2ccccc2)C1
InChIInChI=1S/C21H25NO/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-12H,7,13-18H2
InChIKeyOQXJUTXZFXDKKV-UHFFFAOYSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
N-[1-(3-phenoxypropyl)piperidin-4-ylidene]hydroxylamine
CID 18002226
[3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]phenyl]methanamine
CID 114462596
1-(3-phenoxypropyl)piperazine
CID 2760351
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
(3S,4R)-1-(3-phenoxypropyl)pyrrolidine-3,4-diol
CID 79410528
3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]aniline
CID 82364127
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
1-[3-(4-benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine (CID 97356007) is 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine is C1=C(Cc2ccccc2)CCN(CCCOc2ccccc2)C1.
What is the InChIKey of 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine?
The InChIKey is OQXJUTXZFXDKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-3-8-19(9-4-1)18-20-12-15-22(16-13-20)14-7-17-23-21-10-5-2-6-11-21/h1-6,8-12H,7,13-18H2.
What are the key properties of 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine?
4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine has a molecular weight of 307.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3-phenoxypropyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 97356007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).