methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate

C14H18N2O3 — CID 115343650

IUPACmethyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)3-2-10-16-13(17)9-6-11-4-7-12(15)8-5-11/h4-9H,2-3,10,15H2,1H3,(H,16,17)/b9-6+
InChIKeyITKUZTHJBOWWNQ-RMKNXTFCSA-N
MW262.31 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate

methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate (PubChem CID 115343650) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
PubChem CID115343650
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H18N2O3/c1-19-14(18)3-2-10-16-13(17)9-6-11-4-7-12(15)8-5-11/h4-9H,2-3,10,15H2,1H3,(H,16,17)/b9-6+
InChIKeyITKUZTHJBOWWNQ-RMKNXTFCSA-N
XLogP1.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
methyl 6-[5-(4-methoxyphenyl)penta-2,4-dienoylamino]hexanoate
CID 76543369
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
(E)-3-(4-aminophenyl)-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 106336595
ethyl 4-[[(E)-3-[4-(cyclopropylcarbamoyl)phenyl]prop-2-enoyl]amino]butanoate
CID 37254949
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate (CID 115343650) is methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate is COC(=O)CCCNC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate?
The InChIKey is ITKUZTHJBOWWNQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-14(18)3-2-10-16-13(17)9-6-11-4-7-12(15)8-5-11/h4-9H,2-3,10,15H2,1H3,(H,16,17)/b9-6+.
What are the key properties of methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate?
methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate has a molecular weight of 262.31 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]butanoate is sourced from PubChem (CID 115343650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).