4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid

C15H22N2O5 — CID 119994299

IUPAC4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid
SMILESCOc1cc(NC(=O)CN(C)CCCC(=O)O)cc(OC)c1
InChIInChI=1S/C15H22N2O5/c1-17(6-4-5-15(19)20)10-14(18)16-11-7-12(21-2)9-13(8-11)22-3/h7-9H,4-6,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyYOICMZHHSHYOFA-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.44
Rot. Bonds9

About 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid

4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid (PubChem CID 119994299) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid
PubChem CID119994299
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid
SMILESCOc1cc(NC(=O)CN(C)CCCC(=O)O)cc(OC)c1
InChIInChI=1S/C15H22N2O5/c1-17(6-4-5-15(19)20)10-14(18)16-11-7-12(21-2)9-13(8-11)22-3/h7-9H,4-6,10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyYOICMZHHSHYOFA-UHFFFAOYSA-N
XLogP1.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride
CID 120982133
3-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 38300605
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212
2-[(3,5-dichlorophenyl)methyl-methylamino]-N-(3,5-dimethoxyphenyl)acetamide
CID 60514415
N-(3,5-dimethoxyphenyl)-2-sulfanylacetamide
CID 2971820
N-(3,5-dimethoxyphenyl)-2-[ethylsulfonyl(methyl)amino]acetamide
CID 71924471
N-(3,5-dimethoxyphenyl)-2-[ethyl(2-hydroxyethyl)amino]acetamide
CID 37095514
N-(3-methoxyphenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 8555015
N-(3,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 18078741
2-[cycloheptyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 16577758
N-(3,5-dimethoxyphenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 46594714
N-(4-methoxyphenyl)-2-[methyl(propyl)amino]acetamide;propane
CID 145342078

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid (CID 119994299) is 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid is COc1cc(NC(=O)CN(C)CCCC(=O)O)cc(OC)c1.
What is the InChIKey of 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid?
The InChIKey is YOICMZHHSHYOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-17(6-4-5-15(19)20)10-14(18)16-11-7-12(21-2)9-13(8-11)22-3/h7-9H,4-6,10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid?
4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid has a molecular weight of 310.35 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]-methylamino]butanoic acid is sourced from PubChem (CID 119994299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).