ethyl 2-(hexylamino)cyclohexene-1-carboxylate

C15H27NO2 — CID 163974883

IUPACethyl 2-(hexylamino)cyclohexene-1-carboxylate
SMILESCCCCCCNC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C15H27NO2/c1-3-5-6-9-12-16-14-11-8-7-10-13(14)15(17)18-4-2/h16H,3-12H2,1-2H3
InChIKeySTFROPNHLKHZHD-UHFFFAOYSA-N
MW253.39 g/mol
LogP3.55
Rot. Bonds8

About ethyl 2-(hexylamino)cyclohexene-1-carboxylate

ethyl 2-(hexylamino)cyclohexene-1-carboxylate (PubChem CID 163974883) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethyl 2-(hexylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hexylamino)cyclohexene-1-carboxylate
PubChem CID163974883
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethyl 2-(hexylamino)cyclohexene-1-carboxylate
SMILESCCCCCCNC1=C(C(=O)OCC)CCCC1
InChIInChI=1S/C15H27NO2/c1-3-5-6-9-12-16-14-11-8-7-10-13(14)15(17)18-4-2/h16H,3-12H2,1-2H3
InChIKeySTFROPNHLKHZHD-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(hexylamino)cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(4-chlorophenyl)ethylamino]cyclohexene-1-carboxylate
CID 71499746
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 110826830
ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
butyl 2-(carbamoylamino)cyclopentene-1-carboxylate
CID 14205168
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hexylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-(hexylamino)cyclohexene-1-carboxylate (CID 163974883) is ethyl 2-(hexylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-(hexylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-(hexylamino)cyclohexene-1-carboxylate is CCCCCCNC1=C(C(=O)OCC)CCCC1.
What is the InChIKey of ethyl 2-(hexylamino)cyclohexene-1-carboxylate?
The InChIKey is STFROPNHLKHZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-5-6-9-12-16-14-11-8-7-10-13(14)15(17)18-4-2/h16H,3-12H2,1-2H3.
What are the key properties of ethyl 2-(hexylamino)cyclohexene-1-carboxylate?
ethyl 2-(hexylamino)cyclohexene-1-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hexylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 163974883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).