ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate

C18H27NO2 — CID 105401874

IUPACethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCCCC1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-14-19-18(17(20)21-4-2)13-9-8-12-16(18)15-10-6-5-7-11-15/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3
InChIKeyYNXRTKVXRKDPRB-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.65
Rot. Bonds6

About ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate

ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate (PubChem CID 105401874) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
PubChem CID105401874
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCCCC1c1ccccc1
InChIInChI=1S/C18H27NO2/c1-3-14-19-18(17(20)21-4-2)13-9-8-12-16(18)15-10-6-5-7-11-15/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3
InChIKeyYNXRTKVXRKDPRB-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate (CID 105401874) is ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate is CCCNC1(C(=O)OCC)CCCCC1c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate?
The InChIKey is YNXRTKVXRKDPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-14-19-18(17(20)21-4-2)13-9-8-12-16(18)15-10-6-5-7-11-15/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate?
ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 105401874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).