2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid

C14H14Cl2N2O3 — CID 79269970

IUPAC2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O3/c1-3-6-18(8-13(19)20)14(21)17-9(2)11-5-4-10(15)7-12(11)16/h1,4-5,7,9H,6,8H2,2H3,(H,17,21)(H,19,20)
InChIKeyKDFQFTMKUZVSLE-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.78
Rot. Bonds5

About 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid

2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79269970) has the molecular formula C14H14Cl2N2O3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79269970
Molecular FormulaC14H14Cl2N2O3
Molecular Weight329.18 g/mol
Exact Mass328.04
IUPAC Name2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O3/c1-3-6-18(8-13(19)20)14(21)17-9(2)11-5-4-10(15)7-12(11)16/h1,4-5,7,9H,6,8H2,2H3,(H,17,21)(H,19,20)
InChIKeyKDFQFTMKUZVSLE-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,4-dichlorophenyl)ethylamino]-N-prop-2-ynylpropanamide
CID 43112448
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(N-methylanilino)acetamide
CID 8689218
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
3-[[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120110
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
1-[1-(2,4-dichlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096941
2-[cyclopropyl(methyl)amino]-N-[1-(2,4-dichlorophenyl)ethyl]acetamide
CID 42956358
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
3-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669599
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79269970) is 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is KDFQFTMKUZVSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3/c1-3-6-18(8-13(19)20)14(21)17-9(2)11-5-4-10(15)7-12(11)16/h1,4-5,7,9H,6,8H2,2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 329.18 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79269970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).