2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

C14H16N2O3 — CID 79284408

IUPAC2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C14H16N2O3/c1-3-7-16(10-14(18)19)9-13(17)15-12-6-4-5-11(2)8-12/h1,4-6,8H,7,9-10H2,2H3,(H,15,17)(H,18,19)
InChIKeyIJAFRIPGOGICNW-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.95
Rot. Bonds6

About 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid

2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (PubChem CID 79284408) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
PubChem CID79284408
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)CC(=O)Nc1cccc(C)c1
InChIInChI=1S/C14H16N2O3/c1-3-7-16(10-14(18)19)9-13(17)15-12-6-4-5-11(2)8-12/h1,4-6,8H,7,9-10H2,2H3,(H,15,17)(H,18,19)
InChIKeyIJAFRIPGOGICNW-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274703
3-[ethyl-[2-(3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 61009921
2-[[2-(4-carbamoylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79269757
2-[benzyl(2-hydroxyethyl)amino]-N-(3-methylphenyl)acetamide
CID 78822615
2-(N-acetylanilino)-N-(3-methylphenyl)acetamide
CID 113167157
N-methyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 35553197
N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide
CID 82368875
2-[ethyl-[2-(3-methylanilino)-2-oxoethyl]amino]-N-(4-methoxyphenyl)acetamide
CID 2657150
2-[ethylsulfonyl(methyl)amino]-N-(3-methylphenyl)acetamide
CID 99818114
2-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
2-(N-acetyl-3,5-dimethylanilino)-N-(3-methylphenyl)acetamide
CID 113168520

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid (CID 79284408) is 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)CC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
The InChIKey is IJAFRIPGOGICNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-7-16(10-14(18)19)9-13(17)15-12-6-4-5-11(2)8-12/h1,4-6,8H,7,9-10H2,2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid?
2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).