ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate

C17H27NO3 — CID 60992871

IUPACethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate
SMILESCCOC(=O)C(C)(CCC(C)C)Nc1cccc(OC)c1
InChIInChI=1S/C17H27NO3/c1-6-21-16(19)17(4,11-10-13(2)3)18-14-8-7-9-15(12-14)20-5/h7-9,12-13,18H,6,10-11H2,1-5H3
InChIKeyAQPOVMQQCIIYFG-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate

ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate (PubChem CID 60992871) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate
PubChem CID60992871
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate
SMILESCCOC(=O)C(C)(CCC(C)C)Nc1cccc(OC)c1
InChIInChI=1S/C17H27NO3/c1-6-21-16(19)17(4,11-10-13(2)3)18-14-8-7-9-15(12-14)20-5/h7-9,12-13,18H,6,10-11H2,1-5H3
InChIKeyAQPOVMQQCIIYFG-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

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Related Compounds

ethyl 2-(3-fluoroanilino)-2-methylpentanoate
CID 54890603
2-(3-methoxyanilino)-2-methyloctanamide
CID 61005310
ethyl 2-(3-methoxyanilino)-3-methylbutanoate
CID 61317894
4,4-dimethoxy-2-(3-methoxyanilino)-2-methylbutanamide
CID 66181211
2-(4-methoxyanilino)-2,5-dimethylhexanoic acid
CID 60992410
2-(3-methoxyanilino)-2,3-dimethylbutanamide
CID 54892227
ethyl 2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60994033
methyl 2-[[(2S)-1-methoxy-2-(3-methoxyanilino)-1-oxopropan-2-yl]amino]hexanoate
CID 142643335
ethyl 2-anilino-2-methylheptanoate
CID 80558019
2-N-(3-methoxyphenyl)-2,4-dimethylpentane-1,2-diamine
CID 65377532
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
2-N-(3-methoxyphenyl)-4-methyl-2-(2-methylpropyl)pentane-1,2-diamine
CID 114867783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate?
The IUPAC name of ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate (CID 60992871) is ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate.
What is the SMILES notation for ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate?
The canonical SMILES for ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate is CCOC(=O)C(C)(CCC(C)C)Nc1cccc(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate?
The InChIKey is AQPOVMQQCIIYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-21-16(19)17(4,11-10-13(2)3)18-14-8-7-9-15(12-14)20-5/h7-9,12-13,18H,6,10-11H2,1-5H3.
What are the key properties of ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate?
ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate 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 ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate is sourced from PubChem (CID 60992871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).