2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid

C14H14Cl2N4O3 — CID 168629941

IUPAC2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
SMILESCc1cn(N=Cc2cc(Cl)c(OC(C)C(=O)O)c(Cl)c2)c(N)n1
InChIInChI=1S/C14H14Cl2N4O3/c1-7-6-20(14(17)19-7)18-5-9-3-10(15)12(11(16)4-9)23-8(2)13(21)22/h3-6,8H,1-2H3,(H2,17,19)(H,21,22)
InChIKeyQXAYKDAUQFCLPK-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.81
Rot. Bonds5

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

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid (PubChem CID 168629941) has the molecular formula C14H14Cl2N4O3 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
PubChem CID168629941
Molecular FormulaC14H14Cl2N4O3
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
SMILESCc1cn(N=Cc2cc(Cl)c(OC(C)C(=O)O)c(Cl)c2)c(N)n1
InChIInChI=1S/C14H14Cl2N4O3/c1-7-6-20(14(17)19-7)18-5-9-3-10(15)12(11(16)4-9)23-8(2)13(21)22/h3-6,8H,1-2H3,(H2,17,19)(H,21,22)
InChIKeyQXAYKDAUQFCLPK-UHFFFAOYSA-N
XLogP2.81
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 168629945
2-[2,6-dichloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoic acid
CID 4299744
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid
CID 126297475
1-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628669
1-[[3-(difluoromethoxy)-5-fluorophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630847
1-[(3,5-diethoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630643
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
CID 168630610
1-[(3-chloro-4-pentoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628931
1-[(4-chloroquinazolin-6-yl)methylideneamino]-4-methylimidazol-2-amine
CID 168631298
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,4-dichlorophenol
CID 168630803
1-[(3-ethoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168629869
1-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168628835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid (CID 168629941) is 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid is Cc1cn(N=Cc2cc(Cl)c(OC(C)C(=O)O)c(Cl)c2)c(N)n1.
What is the InChIKey of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid?
The InChIKey is QXAYKDAUQFCLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O3/c1-7-6-20(14(17)19-7)18-5-9-3-10(15)12(11(16)4-9)23-8(2)13(21)22/h3-6,8H,1-2H3,(H2,17,19)(H,21,22).
What are the key properties of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid?
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2,6-dichlorophenoxy]propanoic acid is sourced from PubChem (CID 168629941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).