2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate

C18H21NO3 — CID 144772769

IUPAC2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate
SMILESNCCOC(=O)CCC(=O)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C18H21NO3/c19-12-13-22-18(21)11-10-17(20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h2,4-9H,1,3,10-13,19H2
InChIKeyJTALHNURNFUNSD-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.88
Rot. Bonds7

About 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate

2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate (PubChem CID 144772769) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate
PubChem CID144772769
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate
SMILESNCCOC(=O)CCC(=O)c1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C18H21NO3/c19-12-13-22-18(21)11-10-17(20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h2,4-9H,1,3,10-13,19H2
InChIKeyJTALHNURNFUNSD-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-aminoethyl) butanedioate
CID 12073124
2-aminoethyl butanoate;bicyclo[2.2.0]hexa-1,3,5-triene
CID 174274663
propyl 4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoate
CID 21437990
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
CID 70308724
ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
CID 126672031
2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 141375174
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 78760203
2-fluorobutyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 121368180

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate?
The IUPAC name of 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate (CID 144772769) is 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate.
What is the SMILES notation for 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate?
The canonical SMILES for 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate is NCCOC(=O)CCC(=O)c1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate?
The InChIKey is JTALHNURNFUNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c19-12-13-22-18(21)11-10-17(20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h2,4-9H,1,3,10-13,19H2.
What are the key properties of 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate?
2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate has a molecular weight of 299.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 4-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-oxobutanoate is sourced from PubChem (CID 144772769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).