3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate

C15H17NO4 — CID 56833817

IUPAC3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate
SMILESC#CCNCC(=C)OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H17NO4/c1-5-8-16-10-11(2)20-15(17)12-6-7-13(18-3)14(9-12)19-4/h1,6-7,9,16H,2,8,10H2,3-4H3
InChIKeyBMDJQCDZTRCJIR-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.60
Rot. Bonds7

About 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate

3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate (PubChem CID 56833817) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate
PubChem CID56833817
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate
SMILESC#CCNCC(=C)OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H17NO4/c1-5-8-16-10-11(2)20-15(17)12-6-7-13(18-3)14(9-12)19-4/h1,6-7,9,16H,2,8,10H2,3-4H3
InChIKeyBMDJQCDZTRCJIR-UHFFFAOYSA-N
XLogP1.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
1-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589430
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
1-(4-methoxy-2,5-dimethylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589496
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
4-methoxy-3-(prop-2-ynylamino)benzamide
CID 63952284
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate?
The IUPAC name of 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate (CID 56833817) is 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate.
What is the SMILES notation for 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate?
The canonical SMILES for 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate is C#CCNCC(=C)OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate?
The InChIKey is BMDJQCDZTRCJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-5-8-16-10-11(2)20-15(17)12-6-7-13(18-3)14(9-12)19-4/h1,6-7,9,16H,2,8,10H2,3-4H3.
What are the key properties of 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate?
3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate has a molecular weight of 275.30 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynylamino)prop-1-en-2-yl 3,4-dimethoxybenzoate is sourced from PubChem (CID 56833817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).