methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate

C16H19NO4 — CID 115999883

IUPACmethyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C16H19NO4/c1-12-8-13(6-4-5-7-18)10-14(9-12)16(20)17(2)11-15(19)21-3/h8-10,18H,5,7,11H2,1-3H3
InChIKeyXKZPBYHQRGZHBU-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.97
Rot. Bonds4

About methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate

methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate (PubChem CID 115999883) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
PubChem CID115999883
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(C)cc(C#CCCO)c1
InChIInChI=1S/C16H19NO4/c1-12-8-13(6-4-5-7-18)10-14(9-12)16(20)17(2)11-15(19)21-3/h8-10,18H,5,7,11H2,1-3H3
InChIKeyXKZPBYHQRGZHBU-UHFFFAOYSA-N
XLogP0.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N,5-dimethyl-N-pentylbenzamide
CID 115999900
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
CID 79696062
N-cyclopentyl-3-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 115999986
3-(4-hydroxybut-1-ynyl)-5-methyl-N-propan-2-ylbenzamide
CID 115999769
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]sulfamoyl]acetate
CID 107579194
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
N-[2-(ethylamino)-2-oxoethyl]-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999888
N-(3-ethoxypropyl)-3-(4-hydroxybut-1-ynyl)-5-methylbenzamide
CID 115999862
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-5-methylbenzamide
CID 115999776
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate (CID 115999883) is methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(C)cc(C#CCCO)c1.
What is the InChIKey of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
The InChIKey is XKZPBYHQRGZHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-8-13(6-4-5-7-18)10-14(9-12)16(20)17(2)11-15(19)21-3/h8-10,18H,5,7,11H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate?
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate has a molecular weight of 289.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate is sourced from PubChem (CID 115999883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).