[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate

C20H29NO4 — CID 6558451

IUPAC[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)CCC(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)cc1
InChIInChI=1S/C20H29NO4/c1-4-24-17-9-6-16(7-10-17)21-19(22)11-12-20(23)25-18-8-5-14(2)15(3)13-18/h6-7,9-10,14-15,18H,4-5,8,11-13H2,1-3H3,(H,21,22)/t14-,15+,18-/m1/s1
InChIKeyUVGFPVDJCRFIPE-RVKKMQEKSA-N
MW347.46 g/mol
LogP4.17
Rot. Bonds7

About [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate

[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate (PubChem CID 6558451) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
PubChem CID6558451
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)CCC(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)cc1
InChIInChI=1S/C20H29NO4/c1-4-24-17-9-6-16(7-10-17)21-19(22)11-12-20(23)25-18-8-5-14(2)15(3)13-18/h6-7,9-10,14-15,18H,4-5,8,11-13H2,1-3H3,(H,21,22)/t14-,15+,18-/m1/s1
InChIKeyUVGFPVDJCRFIPE-RVKKMQEKSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate with MolForge

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Related Compounds

[(1S,3R,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 7310945
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119960
(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
CID 3908689
N-(4-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 8544001
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
N-(4-aminophenyl)-3-(3,4-dimethylcyclohexyl)oxypropanamide
CID 64745512
N-(4-ethoxyphenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)acetamide
CID 166600511
2-[4-[2-(4-ethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 20970562
2-(cyclopropylamino)-N-(4-ethoxyphenyl)acetamide;hydrochloride
CID 18778020

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
The IUPAC name of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate (CID 6558451) is [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate.
What is the SMILES notation for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
The canonical SMILES for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate is CCOc1ccc(NC(=O)CCC(=O)O[C@@H]2CC[C@@H](C)[C@@H](C)C2)cc1.
What is the InChIKey of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
The InChIKey is UVGFPVDJCRFIPE-RVKKMQEKSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-24-17-9-6-16(7-10-17)21-19(22)11-12-20(23)25-18-8-5-14(2)15(3)13-18/h6-7,9-10,14-15,18H,4-5,8,11-13H2,1-3H3,(H,21,22)/t14-,15+,18-/m1/s1.
What are the key properties of [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate has a molecular weight of 347.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(4-ethoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 6558451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).