ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate

C16H19NO4 — CID 81458920

IUPACethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C16H19NO4/c1-3-21-15(19)8-9-17-16(20)14-7-6-12(2)13(11-14)5-4-10-18/h6-7,11,18H,3,8-10H2,1-2H3,(H,17,20)
InChIKeyHJXMIRKWHHLXNR-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.02
Rot. Bonds5

About ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate

ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate (PubChem CID 81458920) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
PubChem CID81458920
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(C)c(C#CCO)c1
InChIInChI=1S/C16H19NO4/c1-3-21-15(19)8-9-17-16(20)14-7-6-12(2)13(11-14)5-4-10-18/h6-7,11,18H,3,8-10H2,1-2H3,(H,17,20)
InChIKeyHJXMIRKWHHLXNR-UHFFFAOYSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.02
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

ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylbenzamide
CID 104764865
N-[2-(furan-2-yl)ethyl]-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 81460232
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-(3-hydroxyprop-1-ynyl)-4-methylbenzamide
CID 106098173
3-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-4-methylbenzamide
CID 81476031
ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate
CID 64574712
3-(3-hydroxyprop-1-ynyl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 81460917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate (CID 81458920) is ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(C)c(C#CCO)c1.
What is the InChIKey of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate?
The InChIKey is HJXMIRKWHHLXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-21-15(19)8-9-17-16(20)14-7-6-12(2)13(11-14)5-4-10-18/h6-7,11,18H,3,8-10H2,1-2H3,(H,17,20).
What are the key properties of ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate?
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate is sourced from PubChem (CID 81458920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).