2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid

C14H15ClN2O3 — CID 60833687

IUPAC2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
SMILESC#CCNC(=O)C(C)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3/c1-3-8-16-14(20)10(2)17(9-13(18)19)12-6-4-11(15)5-7-12/h1,4-7,10H,8-9H2,2H3,(H,16,20)(H,18,19)
InChIKeyVOKFEJUIJGQPIB-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.37
Rot. Bonds6

About 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid

2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid (PubChem CID 60833687) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
PubChem CID60833687
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
SMILESC#CCNC(=O)C(C)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O3/c1-3-8-16-14(20)10(2)17(9-13(18)19)12-6-4-11(15)5-7-12/h1,4-7,10H,8-9H2,2H3,(H,16,20)(H,18,19)
InChIKeyVOKFEJUIJGQPIB-UHFFFAOYSA-N
XLogP1.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid with MolForge

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Related Compounds

2-(N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 60839596
2-[tert-butyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]acetic acid
CID 79269384
2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 60840590
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
CID 61189187
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
CID 106758938
2-(4-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]anilino)acetic acid
CID 60834961
2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
CID 107355380
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
2-(2,5-dichloroanilino)-N-prop-2-ynylpropanamide
CID 43113383
2-[1-(2,4-dichlorophenyl)ethylamino]-N-prop-2-ynylpropanamide
CID 43112448
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid (CID 60833687) is 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid is C#CCNC(=O)C(C)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid?
The InChIKey is VOKFEJUIJGQPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-3-8-16-14(20)10(2)17(9-13(18)19)12-6-4-11(15)5-7-12/h1,4-7,10H,8-9H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid?
2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid has a molecular weight of 294.74 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid is sourced from PubChem (CID 60833687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).