methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate

C17H27NO3 — CID 60991338

IUPACmethyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate
SMILESCCC(C)CC(CC)(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H27NO3/c1-6-13(3)12-17(7-2,16(19)21-5)18-14-8-10-15(20-4)11-9-14/h8-11,13,18H,6-7,12H2,1-5H3
InChIKeyOPHIOCGRIWJQFY-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.87
Rot. Bonds8

About methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate

methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate (PubChem CID 60991338) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate
PubChem CID60991338
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate
SMILESCCC(C)CC(CC)(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C17H27NO3/c1-6-13(3)12-17(7-2,16(19)21-5)18-14-8-10-15(20-4)11-9-14/h8-11,13,18H,6-7,12H2,1-5H3
InChIKeyOPHIOCGRIWJQFY-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851
methyl 2-ethyl-2-(2-methoxyanilino)-4-methylhexanoate
CID 60993162
ethyl 2-(4-bromoanilino)-2-ethyl-4-methylhexanoate
CID 63526210
methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
2-ethyl-2-N-(4-methoxyphenyl)-4-methylhexane-1,2-diamine
CID 65383666
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate
CID 63526029
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
methyl 2-(4-chloroanilino)-2-ethylpentanoate
CID 114079648
methyl 2-ethyl-2-(4-fluoroanilino)hexanoate
CID 63953657
2-(4-ethoxyanilino)-2-ethylbutanoic acid
CID 71564804
2,3-dimethylpentyl N-(4-methoxyphenyl)carbamate
CID 155404047

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate?
The IUPAC name of methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate (CID 60991338) is methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate.
What is the SMILES notation for methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate?
The canonical SMILES for methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate is CCC(C)CC(CC)(Nc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate?
The InChIKey is OPHIOCGRIWJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-13(3)12-17(7-2,16(19)21-5)18-14-8-10-15(20-4)11-9-14/h8-11,13,18H,6-7,12H2,1-5H3.
What are the key properties of methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate?
methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate has a molecular weight of 293.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-(4-methoxyanilino)-4-methylhexanoate is sourced from PubChem (CID 60991338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).