methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate

C15H23NO3 — CID 115252994

IUPACmethyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
SMILESCCc1cc(NCC(CC)C(=O)OC)ccc1OC
InChIInChI=1S/C15H23NO3/c1-5-11-9-13(7-8-14(11)18-3)16-10-12(6-2)15(17)19-4/h7-9,12,16H,5-6,10H2,1-4H3
InChIKeyIQDUUUDZEBRKRZ-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate

methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate (PubChem CID 115252994) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
PubChem CID115252994
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
SMILESCCc1cc(NCC(CC)C(=O)OC)ccc1OC
InChIInChI=1S/C15H23NO3/c1-5-11-9-13(7-8-14(11)18-3)16-10-12(6-2)15(17)19-4/h7-9,12,16H,5-6,10H2,1-4H3
InChIKeyIQDUUUDZEBRKRZ-UHFFFAOYSA-N
XLogP2.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.87
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

3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
CID 115119386
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate
CID 115253018
3-(3-ethyl-4-methoxyanilino)-3-methylbutan-1-ol
CID 115133823
methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
CID 115253119
2-(aminomethyl)-N-(3-ethyl-4-methoxyphenyl)-N-methylbutanamide
CID 115186906
1-cyano-N-(3-ethyl-4-methoxyphenyl)formamide
CID 115171848
methyl 2-(3-ethyl-4-methoxyphenyl)-2-(methylamino)acetate
CID 116856998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate?
The IUPAC name of methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate (CID 115252994) is methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate?
The canonical SMILES for methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate is CCc1cc(NCC(CC)C(=O)OC)ccc1OC.
What is the InChIKey of methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate?
The InChIKey is IQDUUUDZEBRKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-11-9-13(7-8-14(11)18-3)16-10-12(6-2)15(17)19-4/h7-9,12,16H,5-6,10H2,1-4H3.
What are the key properties of methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate?
methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate has a molecular weight of 265.35 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate is sourced from PubChem (CID 115252994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).