2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid

C16H19ClN4O4 — CID 168629945

IUPAC2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2cc(C)nc2N)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C16H19ClN4O4/c1-4-24-13-6-11(7-19-21-8-9(2)20-16(21)18)5-12(17)14(13)25-10(3)15(22)23/h5-8,10H,4H2,1-3H3,(H2,18,20)(H,22,23)
InChIKeyKTXJRUOTBSGXNN-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.56
Rot. Bonds7

About 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid (PubChem CID 168629945) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
PubChem CID168629945
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Name2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
SMILESCCOc1cc(C=Nn2cc(C)nc2N)cc(Cl)c1OC(C)C(=O)O
InChIInChI=1S/C16H19ClN4O4/c1-4-24-13-6-11(7-19-21-8-9(2)20-16(21)18)5-12(17)14(13)25-10(3)15(22)23/h5-8,10H,4H2,1-3H3,(H2,18,20)(H,22,23)
InChIKeyKTXJRUOTBSGXNN-UHFFFAOYSA-N
XLogP2.56
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 168629941
1-[(3-ethoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629869
1-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630518
2-[2-chloro-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 168618271
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168630610
4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenol
CID 168630716
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126300604
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126317125
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630181
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126342055
methyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126314781
ethyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126325845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid (CID 168629945) is 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid is CCOc1cc(C=Nn2cc(C)nc2N)cc(Cl)c1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?
The InChIKey is KTXJRUOTBSGXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-4-24-13-6-11(7-19-21-8-9(2)20-16(21)18)5-12(17)14(13)25-10(3)15(22)23/h5-8,10H,4H2,1-3H3,(H2,18,20)(H,22,23).
What are the key properties of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid?
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid has a molecular weight of 366.81 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 168629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).