ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate

C16H27NO2 — CID 54867005

IUPACethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCC2CC=CCC2)CC1
InChIInChI=1S/C16H27NO2/c1-2-19-16(18)14-8-10-15(11-9-14)17-12-13-6-4-3-5-7-13/h3-4,13-15,17H,2,5-12H2,1H3
InChIKeyWDHCEOHNEGDBIM-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.05
Rot. Bonds5

About ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate

ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate (PubChem CID 54867005) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate
PubChem CID54867005
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCC2CC=CCC2)CC1
InChIInChI=1S/C16H27NO2/c1-2-19-16(18)14-8-10-15(11-9-14)17-12-13-6-4-3-5-7-13/h3-4,13-15,17H,2,5-12H2,1H3
InChIKeyWDHCEOHNEGDBIM-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2S,4R,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
CID 70327436
ethyl 2-[(2S,4S,6R)-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetate
CID 70327437
Ethyl-3-methyl-8-isopropyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 19738093
Tert-butyl 1-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 53930044
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
CID 58069795
Methyl 4-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]cyclohexane-1-carboxylate
CID 66747347
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
CID 68332540
[(3Z,6Z,9Z,28Z,31Z)-heptatriaconta-3,6,9,28,31-pentaen-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
CID 68332548
[(19Z,22Z,25Z)-octacosa-19,22,25-trien-10-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
CID 68332563
Heptatriaconta-6,9,28-trien-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
CID 76686327
Heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
CID 77481367
Methyl 4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexane-1-carboxylate
CID 123479300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate (CID 54867005) is ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCC2CC=CCC2)CC1.
What is the InChIKey of ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate?
The InChIKey is WDHCEOHNEGDBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-19-16(18)14-8-10-15(11-9-14)17-12-13-6-4-3-5-7-13/h3-4,13-15,17H,2,5-12H2,1H3.
What are the key properties of ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate?
ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohex-3-en-1-ylmethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54867005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).