ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate

C16H21NO2 — CID 13349686

IUPACethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
SMILESCCOC(=O)CC1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15/h3-8H,2,9-13H2,1H3
InChIKeyURZCLFHCFZFWMH-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate

ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate (PubChem CID 13349686) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
PubChem CID13349686
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
SMILESCCOC(=O)CC1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15/h3-8H,2,9-13H2,1H3
InChIKeyURZCLFHCFZFWMH-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 12674338
(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl 2-phenylacetate
CID 7590
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
CID 75485433
ethyl 2-phenylacetate;hydrate
CID 141257001
azane;ethyl 2-(1-benzyl-2H-pyridin-3-yl)acetate
CID 172838002
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
The IUPAC name of ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate (CID 13349686) is ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate is CCOC(=O)CC1=CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
The InChIKey is URZCLFHCFZFWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)12-14-8-10-17(11-9-14)13-15-6-4-3-5-7-15/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate?
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate has a molecular weight of 259.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate is sourced from PubChem (CID 13349686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).