methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate

C16H21NO4 — CID 143093788

IUPACmethyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
SMILESC=C(CCC(=O)Nc1cc(C)ccc1C(=O)OC)OCC
InChIInChI=1S/C16H21NO4/c1-5-21-12(3)7-9-15(18)17-14-10-11(2)6-8-13(14)16(19)20-4/h6,8,10H,3,5,7,9H2,1-2,4H3,(H,17,18)
InChIKeyODANXVOIXLJIDY-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.05
Rot. Bonds7

About methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate

methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate (PubChem CID 143093788) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
PubChem CID143093788
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
SMILESC=C(CCC(=O)Nc1cc(C)ccc1C(=O)OC)OCC
InChIInChI=1S/C16H21NO4/c1-5-21-12(3)7-9-15(18)17-14-10-11(2)6-8-13(14)16(19)20-4/h6,8,10H,3,5,7,9H2,1-2,4H3,(H,17,18)
InChIKeyODANXVOIXLJIDY-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
CID 57443332
6-(2-methoxycarbonyl-4-methylanilino)-6-oxohexanoic acid
CID 60942037
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-[[2-(2-methoxy-5-methylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 9099944
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-5-methylbenzoate
CID 43623766
amino 2-acetamido-4-methylbenzoate
CID 175190459
methyl 2-[3-(ethylamino)propanoylamino]-4-fluorobenzoate
CID 55121672
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate?
The IUPAC name of methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate (CID 143093788) is methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate.
What is the SMILES notation for methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate?
The canonical SMILES for methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate is C=C(CCC(=O)Nc1cc(C)ccc1C(=O)OC)OCC.
What is the InChIKey of methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate?
The InChIKey is ODANXVOIXLJIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-21-12(3)7-9-15(18)17-14-10-11(2)6-8-13(14)16(19)20-4/h6,8,10H,3,5,7,9H2,1-2,4H3,(H,17,18).
What are the key properties of methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate?
methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate has a molecular weight of 291.35 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate is sourced from PubChem (CID 143093788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).