2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate

C17H21NO5 — CID 135363406

IUPAC2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate
SMILESC=C(C)C(=O)NCCOC(=O)c1ccc(OC(=O)CCC)cc1
InChIInChI=1S/C17H21NO5/c1-4-5-15(19)23-14-8-6-13(7-9-14)17(21)22-11-10-18-16(20)12(2)3/h6-9H,2,4-5,10-11H2,1,3H3,(H,18,20)
InChIKeyOBPQOEUYNKDOPG-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.24
Rot. Bonds8

About 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate

2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate (PubChem CID 135363406) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate
PubChem CID135363406
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate
SMILESC=C(C)C(=O)NCCOC(=O)c1ccc(OC(=O)CCC)cc1
InChIInChI=1S/C17H21NO5/c1-4-5-15(19)23-14-8-6-13(7-9-14)17(21)22-11-10-18-16(20)12(2)3/h6-9H,2,4-5,10-11H2,1,3H3,(H,18,20)
InChIKeyOBPQOEUYNKDOPG-UHFFFAOYSA-N
XLogP2.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
CID 88551533
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
1-O-methyl 4-O-[2-(2-methylprop-2-enoylamino)ethyl] butanedioate
CID 88908253
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
CID 58019613
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
(2-chloro-4-methylpentyl) 4-(4-butanoyloxyphenyl)benzoate
CID 54318084
1-O-ethyl 2-O-[2-(2-methylprop-2-enoylamino)ethyl] oxalate
CID 118147420
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
[4-[2-[4-[4-[2-(2-oxopropanoyloxy)ethyl]benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethyl]benzoate
CID 160947336

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate (CID 135363406) is 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate is C=C(C)C(=O)NCCOC(=O)c1ccc(OC(=O)CCC)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate?
The InChIKey is OBPQOEUYNKDOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-5-15(19)23-14-8-6-13(7-9-14)17(21)22-11-10-18-16(20)12(2)3/h6-9H,2,4-5,10-11H2,1,3H3,(H,18,20).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate?
2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate has a molecular weight of 319.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 4-butanoyloxybenzoate is sourced from PubChem (CID 135363406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).