methyl 3-(4-ethoxyphenyl)iminobutanoate

C13H17NO3 — CID 90729914

IUPACmethyl 3-(4-ethoxyphenyl)iminobutanoate
SMILESCCOc1ccc(/N=C(\C)CC(=O)OC)cc1
InChIInChI=1S/C13H17NO3/c1-4-17-12-7-5-11(6-8-12)14-10(2)9-13(15)16-3/h5-8H,4,9H2,1-3H3/b14-10+
InChIKeyYQTKWKKBEIOAIN-GXDHUFHOSA-N
MW235.28 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-(4-ethoxyphenyl)iminobutanoate

methyl 3-(4-ethoxyphenyl)iminobutanoate (PubChem CID 90729914) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(4-ethoxyphenyl)iminobutanoate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxyphenyl)iminobutanoate
PubChem CID90729914
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(4-ethoxyphenyl)iminobutanoate
SMILESCCOc1ccc(/N=C(\C)CC(=O)OC)cc1
InChIInChI=1S/C13H17NO3/c1-4-17-12-7-5-11(6-8-12)14-10(2)9-13(15)16-3/h5-8H,4,9H2,1-3H3/b14-10+
InChIKeyYQTKWKKBEIOAIN-GXDHUFHOSA-N
XLogP2.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.74
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 3-methoxy-3-(4-methoxyphenyl)iminopropanoate
CID 10847464
2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine
CID 525247
4-(4-ethoxyphenyl)imino-3-methylpent-2-en-2-amine
CID 3849163
(Z)-4-(4-ethoxyphenyl)imino-3-methylpent-2-en-2-amine
CID 6809323
2-(4-ethoxyphenyl)-1,3-bis(4-methoxyphenyl)guanidine;hydrochloride
CID 10827
N-(4-methoxyphenyl)butan-2-imine
CID 15683591
dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate
CID 54394653
methyl 3-(4-ethoxyphenoxy)butanoate
CID 43535934
methyl 2-(4-ethoxy-N-methylanilino)acetate
CID 115232761
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
methyl 5-(4-ethoxyphenyl)-4-(methylamino)-5-oxopentanoate
CID 82348457
methyl 2-[(5S)-4-(4-ethoxyphenyl)imino-2-oxo-1,3-thiazolidin-5-yl]acetate
CID 135735986

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxyphenyl)iminobutanoate?
The IUPAC name of methyl 3-(4-ethoxyphenyl)iminobutanoate (CID 90729914) is methyl 3-(4-ethoxyphenyl)iminobutanoate.
What is the SMILES notation for methyl 3-(4-ethoxyphenyl)iminobutanoate?
The canonical SMILES for methyl 3-(4-ethoxyphenyl)iminobutanoate is CCOc1ccc(/N=C(\C)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-ethoxyphenyl)iminobutanoate?
The InChIKey is YQTKWKKBEIOAIN-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-17-12-7-5-11(6-8-12)14-10(2)9-13(15)16-3/h5-8H,4,9H2,1-3H3/b14-10+.
What are the key properties of methyl 3-(4-ethoxyphenyl)iminobutanoate?
methyl 3-(4-ethoxyphenyl)iminobutanoate has a molecular weight of 235.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxyphenyl)iminobutanoate is sourced from PubChem (CID 90729914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).