ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate

C15H18N2O3 — CID 81475690

IUPACethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C15H18N2O3/c1-3-20-14(18)10-17-15(19)13-7-6-11(2)12(9-13)5-4-8-16/h6-7,9H,3,8,10,16H2,1-2H3,(H,17,19)
InChIKeyCSACDKJMAUQXQC-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.60
Rot. Bonds4

About ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate

ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate (PubChem CID 81475690) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
PubChem CID81475690
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C15H18N2O3/c1-3-20-14(18)10-17-15(19)13-7-6-11(2)12(9-13)5-4-8-16/h6-7,9H,3,8,10,16H2,1-2H3,(H,17,19)
InChIKeyCSACDKJMAUQXQC-UHFFFAOYSA-N
XLogP0.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate (CID 81475690) is ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate?
The InChIKey is CSACDKJMAUQXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-20-14(18)10-17-15(19)13-7-6-11(2)12(9-13)5-4-8-16/h6-7,9H,3,8,10,16H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate?
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate has a molecular weight of 274.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate is sourced from PubChem (CID 81475690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).