2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide

C14H17N3O3 — CID 31418252

IUPAC2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide
SMILESC#Cc1cccc(NCC(=O)NC(=O)NCCOC)c1
InChIInChI=1S/C14H17N3O3/c1-3-11-5-4-6-12(9-11)16-10-13(18)17-14(19)15-7-8-20-2/h1,4-6,9,16H,7-8,10H2,2H3,(H2,15,17,18,19)
InChIKeyJRGYIVZSVCISRU-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.55
Rot. Bonds6

About 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide

2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide (PubChem CID 31418252) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide
PubChem CID31418252
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide
SMILESC#Cc1cccc(NCC(=O)NC(=O)NCCOC)c1
InChIInChI=1S/C14H17N3O3/c1-3-11-5-4-6-12(9-11)16-10-13(18)17-14(19)15-7-8-20-2/h1,4-6,9,16H,7-8,10H2,2H3,(H2,15,17,18,19)
InChIKeyJRGYIVZSVCISRU-UHFFFAOYSA-N
XLogP0.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethynylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 47170584
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(3-ethynylanilino)acetamide
CID 37274996
2-(3-ethynylanilino)-N-(4-methoxyphenyl)acetamide
CID 28564126
2-(4-chloroanilino)-N-(2-methoxyethylcarbamoyl)acetamide
CID 26506588
2-(3-ethynylanilino)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 71848786
2-chloro-N-(2-methoxyethyl)-4-[[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]amino]benzamide
CID 55917738
N-(2-methoxyethylcarbamoyl)-2-[3-(morpholine-4-carbonyl)anilino]acetamide
CID 55896994
2-(3-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 39335252
2-(3-chloroanilino)-N-(2-methoxyethyl)acetamide
CID 39347237
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
N-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
2-(4-bromo-2-fluoroanilino)-N-(2-methoxyethylcarbamoyl)acetamide
CID 42125979

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide?
The IUPAC name of 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide (CID 31418252) is 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide?
The canonical SMILES for 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide is C#Cc1cccc(NCC(=O)NC(=O)NCCOC)c1.
What is the InChIKey of 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide?
The InChIKey is JRGYIVZSVCISRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-11-5-4-6-12(9-11)16-10-13(18)17-14(19)15-7-8-20-2/h1,4-6,9,16H,7-8,10H2,2H3,(H2,15,17,18,19).
What are the key properties of 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide?
2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide has a molecular weight of 275.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-N-(2-methoxyethylcarbamoyl)acetamide is sourced from PubChem (CID 31418252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).