ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate

C18H26N2O2 — CID 152820035

IUPACethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(CCC2=NC(N)=CCC2C)CC1C
InChIInChI=1S/C18H26N2O2/c1-4-22-18(21)15-8-6-14(11-13(15)3)7-9-16-12(2)5-10-17(19)20-16/h6,8,10,12-13H,4-5,7,9,11,19H2,1-3H3
InChIKeySTIPSTICDUSDEX-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.50
Rot. Bonds5

About ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate

ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 152820035) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID152820035
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nameethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(CCC2=NC(N)=CCC2C)CC1C
InChIInChI=1S/C18H26N2O2/c1-4-22-18(21)15-8-6-14(11-13(15)3)7-9-16-12(2)5-10-17(19)20-16/h6,8,10,12-13H,4-5,7,9,11,19H2,1-3H3
InChIKeySTIPSTICDUSDEX-UHFFFAOYSA-N
XLogP3.50
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate (CID 152820035) is ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C(CCC2=NC(N)=CCC2C)CC1C.
What is the InChIKey of ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is STIPSTICDUSDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-22-18(21)15-8-6-14(11-13(15)3)7-9-16-12(2)5-10-17(19)20-16/h6,8,10,12-13H,4-5,7,9,11,19H2,1-3H3.
What are the key properties of ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 152820035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).