ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate

C19H26ClNO2 — CID 71499930

IUPACethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C(\NCCc2ccc(Cl)cc2)CCCCCC1
InChIInChI=1S/C19H26ClNO2/c1-2-23-19(22)17-7-5-3-4-6-8-18(17)21-14-13-15-9-11-16(20)12-10-15/h9-12,21H,2-8,13-14H2,1H3/b18-17-
InChIKeyJMTOVEHPBHFQAI-ZCXUNETKSA-N
MW335.88 g/mol
LogP4.64
Rot. Bonds6

About ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate

ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate (PubChem CID 71499930) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate
PubChem CID71499930
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Nameethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C(\NCCc2ccc(Cl)cc2)CCCCCC1
InChIInChI=1S/C19H26ClNO2/c1-2-23-19(22)17-7-5-3-4-6-8-18(17)21-14-13-15-9-11-16(20)12-10-15/h9-12,21H,2-8,13-14H2,1H3/b18-17-
InChIKeyJMTOVEHPBHFQAI-ZCXUNETKSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 285815
p-Cl-Amlodipine
CID 12112308
Ethyl 4-(4-chlorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 5193835
Ethyl methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2846965
Methyl butanoate;methyl 4-(2-chlorophenyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 44318523
3-O-methyl 5-O-(2-methylpropyl) 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334376
Ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 90656512
Methyl 3-(4-chlorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 44434538
3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
CID 53323011
4-(3-chlorophenyl)-3-(propylamino)-2H-furan-5-one
CID 53324009
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690899
Ethyl 4,6-bis(4-chlorophenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 90656513

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate?
The IUPAC name of ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate (CID 71499930) is ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate.
What is the SMILES notation for ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate?
The canonical SMILES for ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate is CCOC(=O)/C1=C(\NCCc2ccc(Cl)cc2)CCCCCC1.
What is the InChIKey of ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate?
The InChIKey is JMTOVEHPBHFQAI-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H26ClNO2/c1-2-23-19(22)17-7-5-3-4-6-8-18(17)21-14-13-15-9-11-16(20)12-10-15/h9-12,21H,2-8,13-14H2,1H3/b18-17-.
What are the key properties of ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate?
ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate has a molecular weight of 335.88 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-2-[2-(4-chlorophenyl)ethylamino]cyclooctene-1-carboxylate is sourced from PubChem (CID 71499930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).