ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate

C17H25NO2S — CID 103952054

IUPACethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate
SMILESCCOC(=O)C(NC1CCCC(SC)C1)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-3-20-17(19)16(13-8-5-4-6-9-13)18-14-10-7-11-15(12-14)21-2/h4-6,8-9,14-16,18H,3,7,10-12H2,1-2H3
InChIKeyGEGYGMGKEKUFOW-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate

ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate (PubChem CID 103952054) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate
PubChem CID103952054
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate
SMILESCCOC(=O)C(NC1CCCC(SC)C1)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-3-20-17(19)16(13-8-5-4-6-9-13)18-14-10-7-11-15(12-14)21-2/h4-6,8-9,14-16,18H,3,7,10-12H2,1-2H3
InChIKeyGEGYGMGKEKUFOW-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylsulfanyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 103784503
ethyl 2-phenyl-2-(thian-3-ylamino)acetate
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ethyl 2-[(2-methyloxan-4-yl)amino]-2-phenylacetate
CID 103952268
ethyl 2-[(3,3-dimethylcyclopentyl)amino]-2-phenylacetate
CID 103882376
methyl 2-[(4-methylcycloheptyl)amino]-2-phenylacetate
CID 65080240
2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol
CID 104924871
methyl 2-(cyclohexylamino)-2-phenylacetate
CID 3755192
ethyl 2-(3-chlorophenyl)-2-(cyclopentylamino)acetate
CID 54893052
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
(2R)-2-amino-N-(3-methylsulfanylcyclohexyl)-3-phenylpropanamide
CID 103797412
ethyl (2S,3S)-2-(cyclopentylamino)-3-methoxy-3-phenylpropanoate
CID 71740166
ethyl 2-(cyclohexylamino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate (CID 103952054) is ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate is CCOC(=O)C(NC1CCCC(SC)C1)c1ccccc1.
What is the InChIKey of ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate?
The InChIKey is GEGYGMGKEKUFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-3-20-17(19)16(13-8-5-4-6-9-13)18-14-10-7-11-15(12-14)21-2/h4-6,8-9,14-16,18H,3,7,10-12H2,1-2H3.
What are the key properties of ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate?
ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate has a molecular weight of 307.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methylsulfanylcyclohexyl)amino]-2-phenylacetate is sourced from PubChem (CID 103952054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).