(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate

C17H25NO2 — CID 145335677

IUPAC(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate
SMILESCNC(Cc1ccccc1)C(=O)OC1CCCC(C)C1
InChIInChI=1S/C17H25NO2/c1-13-7-6-10-15(11-13)20-17(19)16(18-2)12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16,18H,6-7,10-12H2,1-2H3
InChIKeyCEQVMVNMBNQFIO-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.94
Rot. Bonds5

About (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate

(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate (PubChem CID 145335677) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate
PubChem CID145335677
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate
SMILESCNC(Cc1ccccc1)C(=O)OC1CCCC(C)C1
InChIInChI=1S/C17H25NO2/c1-13-7-6-10-15(11-13)20-17(19)16(18-2)12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16,18H,6-7,10-12H2,1-2H3
InChIKeyCEQVMVNMBNQFIO-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
(3-methylcyclohexyl) 2,4-dimethyl-5-phenylpentanoate
CID 90915141
(2S)-2-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]-3-phenylpropanamide
CID 95624769
(2R)-2-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]-3-phenylpropanamide
CID 98764146
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
oxan-4-ylmethyl 2-(methylamino)-3-phenylpropanoate
CID 58013229
(2S)-2-amino-N-(3-methylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119285428
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate?
The IUPAC name of (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate (CID 145335677) is (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate.
What is the SMILES notation for (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate?
The canonical SMILES for (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate is CNC(Cc1ccccc1)C(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate?
The InChIKey is CEQVMVNMBNQFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-6-10-15(11-13)20-17(19)16(18-2)12-14-8-4-3-5-9-14/h3-5,8-9,13,15-16,18H,6-7,10-12H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate?
(3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-(methylamino)-3-phenylpropanoate is sourced from PubChem (CID 145335677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).