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

C17H22ClNO2 — CID 71499746

IUPACethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCCc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C17H22ClNO2/c1-2-21-17(20)15-5-3-4-6-16(15)19-12-11-13-7-9-14(18)10-8-13/h7-10,19H,2-6,11-12H2,1H3
InChIKeySZZHSAKTKBVPAO-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.86
Rot. Bonds6

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

ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate (PubChem CID 71499746) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
PubChem CID71499746
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCCc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C17H22ClNO2/c1-2-21-17(20)15-5-3-4-6-16(15)19-12-11-13-7-9-14(18)10-8-13/h7-10,19H,2-6,11-12H2,1H3
InChIKeySZZHSAKTKBVPAO-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
ethyl N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]carbamate
CID 112984125
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 3-[2-(4-chlorophenyl)ethylcarbamoylamino]propanoate
CID 108892013
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-[[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 112897191
ethyl 2-chloro-5-[(2-ethoxycarbonylcyclopenten-1-yl)carbamoylamino]benzoate
CID 21270704
ethyl 4-[(4-chlorophenyl)methyl]benzoate
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ethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54737686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate (CID 71499746) is ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(NCCc2ccc(Cl)cc2)CCCC1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate?
The InChIKey is SZZHSAKTKBVPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-2-21-17(20)15-5-3-4-6-16(15)19-12-11-13-7-9-14(18)10-8-13/h7-10,19H,2-6,11-12H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate?
ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 71499746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).