2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid

C15H17ClN4O4 — CID 168630610

IUPAC2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=Nn2cc(C)nc2N)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C15H17ClN4O4/c1-3-23-12-4-10(6-18-20-7-9(2)19-15(20)17)11(16)5-13(12)24-8-14(21)22/h4-7H,3,8H2,1-2H3,(H2,17,19)(H,21,22)
InChIKeyYKHBILHCNFRALZ-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.17
Rot. Bonds7

About 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid

2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid (PubChem CID 168630610) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
PubChem CID168630610
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=Nn2cc(C)nc2N)c(Cl)cc1OCC(=O)O
InChIInChI=1S/C15H17ClN4O4/c1-3-23-12-4-10(6-18-20-7-9(2)19-15(20)17)11(16)5-13(12)24-8-14(21)22/h4-7H,3,8H2,1-2H3,(H2,17,19)(H,21,22)
InChIKeyYKHBILHCNFRALZ-UHFFFAOYSA-N
XLogP2.17
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid (CID 168630610) is 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid is CCOc1cc(C=Nn2cc(C)nc2N)c(Cl)cc1OCC(=O)O.
What is the InChIKey of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
The InChIKey is YKHBILHCNFRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-3-23-12-4-10(6-18-20-7-9(2)19-15(20)17)11(16)5-13(12)24-8-14(21)22/h4-7H,3,8H2,1-2H3,(H2,17,19)(H,21,22).
What are the key properties of 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid?
2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-5-chloro-2-ethoxyphenoxy]acetic acid has a molecular weight of 352.78 g/mol, XLogP of 2.17, 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]-5-chloro-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 168630610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).