ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate

C18H23NO2 — CID 66897623

IUPACethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1=C(C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H23NO2/c1-3-21-18(20)10-9-17-14-19(12-11-15(17)2)13-16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3
InChIKeyBEERXPFNQFFQEK-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.33
Rot. Bonds5

About ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate

ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate (PubChem CID 66897623) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
PubChem CID66897623
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
SMILESCCOC(=O)C=CC1=C(C)CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H23NO2/c1-3-21-18(20)10-9-17-14-19(12-11-15(17)2)13-16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3
InChIKeyBEERXPFNQFFQEK-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
ethyl 2-(1-benzylazepan-3-ylidene)acetate
CID 86619134
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-amine
CID 139357568
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
CID 83851699
(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid
CID 134261897
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate (CID 66897623) is ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate is CCOC(=O)C=CC1=C(C)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
The InChIKey is BEERXPFNQFFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-21-18(20)10-9-17-14-19(12-11-15(17)2)13-16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3.
What are the key properties of ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate?
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate has a molecular weight of 285.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate is sourced from PubChem (CID 66897623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).