ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid

C24H39NO8S — CID 158207775

IUPACethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid
SMILESCCOC(=O)CCC1(CCC(=O)OCC)CCC(c2ccccc2)(N(C)C)CC1.O=S(=O)(O)O
InChIInChI=1S/C24H37NO4.H2O4S/c1-5-28-21(26)12-14-23(15-13-22(27)29-6-2)16-18-24(19-17-23,25(3)4)20-10-8-7-9-11-20;1-5(2,3)4/h7-11H,5-6,12-19H2,1-4H3;(H2,1,2,3,4)
InChIKeyGBRWICAENJWULW-UHFFFAOYSA-N
MW501.64 g/mol
LogP4.04
Rot. Bonds10

About ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid

ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid (PubChem CID 158207775) has the molecular formula C24H39NO8S and a molecular weight of 501.64 g/mol. Its IUPAC name is ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid.

Molecular Properties

Compound Nameethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid
PubChem CID158207775
Molecular FormulaC24H39NO8S
Molecular Weight501.64 g/mol
Exact Mass501.24
IUPAC Nameethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid
SMILESCCOC(=O)CCC1(CCC(=O)OCC)CCC(c2ccccc2)(N(C)C)CC1.O=S(=O)(O)O
InChIInChI=1S/C24H37NO4.H2O4S/c1-5-28-21(26)12-14-23(15-13-22(27)29-6-2)16-18-24(19-17-23,25(3)4)20-10-8-7-9-11-20;1-5(2,3)4/h7-11H,5-6,12-19H2,1-4H3;(H2,1,2,3,4)
InChIKeyGBRWICAENJWULW-UHFFFAOYSA-N
XLogP4.04
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(dimethylamino)-4-phenylcyclohexane-1-carboxylic acid
CID 130202617
ethyl 4-oxo-4-(1-phenylcyclopropyl)butanoate
CID 66323170
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
2-chloro-N-methyl-N-(1-phenylcyclopropyl)acetamide
CID 166430545
ethyl 3-(2-ethylsulfonyl-N-methylanilino)propanoate
CID 62007156
ethyl 3-[(4S)-4-(hydroxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]propanoate
CID 102181640
N,N-dimethylaniline;ethyl 2-aminoacetate
CID 174495467
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
1-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-4-methoxy-4-methylpentan-1-one
CID 118662468
1-[8-(dimethylamino)-8-phenyl-2-azaspiro[4.5]decan-2-yl]-3-methoxy-3-methylbutan-1-one
CID 118662087
ethyl 3-[1-[(2-fluoro-4-methylanilino)methyl]cyclopropyl]propanoate
CID 144760013
4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine
CID 91125918

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid?
The IUPAC name of ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid (CID 158207775) is ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid.
What is the SMILES notation for ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid?
The canonical SMILES for ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid is CCOC(=O)CCC1(CCC(=O)OCC)CCC(c2ccccc2)(N(C)C)CC1.O=S(=O)(O)O.
What is the InChIKey of ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid?
The InChIKey is GBRWICAENJWULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4.H2O4S/c1-5-28-21(26)12-14-23(15-13-22(27)29-6-2)16-18-24(19-17-23,25(3)4)20-10-8-7-9-11-20;1-5(2,3)4/h7-11H,5-6,12-19H2,1-4H3;(H2,1,2,3,4).
What are the key properties of ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid?
ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid has a molecular weight of 501.64 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid is sourced from PubChem (CID 158207775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).