methyl 3-(3,5-dimethoxyanilino)propanoate

C12H17NO4 — CID 12903398

IUPACmethyl 3-(3,5-dimethoxyanilino)propanoate
SMILESCOC(=O)CCNc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H17NO4/c1-15-10-6-9(7-11(8-10)16-2)13-5-4-12(14)17-3/h6-8,13H,4-5H2,1-3H3
InChIKeyWHRCPEPHXMEFGL-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.68
Rot. Bonds6

About methyl 3-(3,5-dimethoxyanilino)propanoate

methyl 3-(3,5-dimethoxyanilino)propanoate (PubChem CID 12903398) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-(3,5-dimethoxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethoxyanilino)propanoate
PubChem CID12903398
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 3-(3,5-dimethoxyanilino)propanoate
SMILESCOC(=O)CCNc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H17NO4/c1-15-10-6-9(7-11(8-10)16-2)13-5-4-12(14)17-3/h6-8,13H,4-5H2,1-3H3
InChIKeyWHRCPEPHXMEFGL-UHFFFAOYSA-N
XLogP1.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
methyl 3-(4-bromo-3,5-dimethylanilino)propanoate
CID 107573522
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 86674700
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
3-(3-fluoro-5-methoxyanilino)-N-propan-2-ylpropanamide
CID 114262949
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
3,5-dimethoxy-N-pentylaniline
CID 28575532
methyl 3-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43344264
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
methyl 3-[(2-carbamoyl-4-pyridinyl)amino]propanoate
CID 60926082
N-(2-ethoxyethyl)-3,5-dimethoxyaniline
CID 43387851

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethoxyanilino)propanoate?
The IUPAC name of methyl 3-(3,5-dimethoxyanilino)propanoate (CID 12903398) is methyl 3-(3,5-dimethoxyanilino)propanoate.
What is the SMILES notation for methyl 3-(3,5-dimethoxyanilino)propanoate?
The canonical SMILES for methyl 3-(3,5-dimethoxyanilino)propanoate is COC(=O)CCNc1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 3-(3,5-dimethoxyanilino)propanoate?
The InChIKey is WHRCPEPHXMEFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-15-10-6-9(7-11(8-10)16-2)13-5-4-12(14)17-3/h6-8,13H,4-5H2,1-3H3.
What are the key properties of methyl 3-(3,5-dimethoxyanilino)propanoate?
methyl 3-(3,5-dimethoxyanilino)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethoxyanilino)propanoate is sourced from PubChem (CID 12903398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).