methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate

C15H19NO3 — CID 24752690

IUPACmethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate
SMILESCOC(=O)CC(C)/N=C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H19NO3/c1-12(11-15(17)19-3)16-10-4-5-13-6-8-14(18-2)9-7-13/h4-10,12H,11H2,1-3H3/b5-4+,16-10+
InChIKeyLCKJTNUAFDNHEU-LKUDIIGBSA-N
MW261.32 g/mol
LogP2.73
Rot. Bonds6

About methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate

methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate (PubChem CID 24752690) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate
PubChem CID24752690
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate
SMILESCOC(=O)CC(C)/N=C/C=C/c1ccc(OC)cc1
InChIInChI=1S/C15H19NO3/c1-12(11-15(17)19-3)16-10-4-5-13-6-8-14(18-2)9-7-13/h4-10,12H,11H2,1-3H3/b5-4+,16-10+
InChIKeyLCKJTNUAFDNHEU-LKUDIIGBSA-N
XLogP2.73
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(E)-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]carbamate
CID 90120952
potassium (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]-3-phenylpropanoate
CID 127037387
potassium (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]propanoate
CID 127036372
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(2E,4E)-5-(4-methoxyphenyl)penta-2,4-dien-1-ol
CID 2253109
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
methyl 5,5-bis(4-methoxyphenyl)-3-methylpent-4-enoate
CID 139615374
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-N-tert-butyl-3-(4-methoxyphenyl)prop-2-en-1-imine
CID 14494147
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 50999745
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate?
The IUPAC name of methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate (CID 24752690) is methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate?
The canonical SMILES for methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate is COC(=O)CC(C)/N=C/C=C/c1ccc(OC)cc1.
What is the InChIKey of methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate?
The InChIKey is LCKJTNUAFDNHEU-LKUDIIGBSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(11-15(17)19-3)16-10-4-5-13-6-8-14(18-2)9-7-13/h4-10,12H,11H2,1-3H3/b5-4+,16-10+.
What are the key properties of methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate?
methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate has a molecular weight of 261.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enylidene]amino]butanoate is sourced from PubChem (CID 24752690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).