[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate

C18H25NO2 — CID 7721930

IUPAC[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
SMILESCN(C)C[C@@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H25NO2/c1-19(2)14-16-10-6-7-11-17(16)21-18(20)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-2H3/b13-12+/t16-,17-/m0/s1
InChIKeyWEFSAWMOULABAO-CPQFKCLQSA-N
MW287.40 g/mol
LogP3.36
Rot. Bonds5

About [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate

[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate (PubChem CID 7721930) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
PubChem CID7721930
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
SMILESCN(C)C[C@@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H25NO2/c1-19(2)14-16-10-6-7-11-17(16)21-18(20)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-2H3/b13-12+/t16-,17-/m0/s1
InChIKeyWEFSAWMOULABAO-CPQFKCLQSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(dimethylamino)methyl]cyclohexyl] 3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 91941951
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 132517677
[2-[(dimethylamino)methyl]-1-propylcyclohexyl] (Z)-3-phenylprop-2-enoate
CID 24837148
methyl 1-[2-(3-phenylprop-2-enoyloxy)cyclohexyl]triazole-4-carboxylate
CID 75268947
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] N-(2-propoxyphenyl)carbamate
CID 44724516
(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide
CID 44659456

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate (CID 7721930) is [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate is CN(C)C[C@@H]1CCCC[C@@H]1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
The InChIKey is WEFSAWMOULABAO-CPQFKCLQSA-N. The full InChI is InChI=1S/C18H25NO2/c1-19(2)14-16-10-6-7-11-17(16)21-18(20)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-2H3/b13-12+/t16-,17-/m0/s1.
What are the key properties of [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate?
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate has a molecular weight of 287.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7721930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).