5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid

C19H18N4O3 — CID 168629671

IUPAC5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid
SMILESCc1cn(N=Cc2ccc(OCc3ccccc3)c(C(=O)O)c2)c(N)n1
InChIInChI=1S/C19H18N4O3/c1-13-11-23(19(20)22-13)21-10-15-7-8-17(16(9-15)18(24)25)26-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,22)(H,24,25)
InChIKeyIHJGPHNIGQIDQR-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.93
Rot. Bonds6

About 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid

5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid (PubChem CID 168629671) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid
PubChem CID168629671
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid
SMILESCc1cn(N=Cc2ccc(OCc3ccccc3)c(C(=O)O)c2)c(N)n1
InChIInChI=1S/C19H18N4O3/c1-13-11-23(19(20)22-13)21-10-15-7-8-17(16(9-15)18(24)25)26-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,22)(H,24,25)
InChIKeyIHJGPHNIGQIDQR-UHFFFAOYSA-N
XLogP2.93
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.93
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

1-[[4-[(3,5-difluorophenyl)methoxy]-3-fluorophenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629163
1-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168630642
2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
CID 168631010
methyl 2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 168629904
methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
CID 168628598
1-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630176
1-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168630747
4-methyl-1-[(3-methyl-4-pentoxyphenyl)methylideneamino]imidazol-2-amine
CID 168628935
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylimidazol-2-amine
CID 168629559
3-[[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-methoxyphenoxy]methyl]-4-methoxybenzaldehyde
CID 168630555
4-methyl-1-[[3-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]imidazol-2-amine
CID 168629171

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid (CID 168629671) is 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid is Cc1cn(N=Cc2ccc(OCc3ccccc3)c(C(=O)O)c2)c(N)n1.
What is the InChIKey of 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid?
The InChIKey is IHJGPHNIGQIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-11-23(19(20)22-13)21-10-15-7-8-17(16(9-15)18(24)25)26-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,22)(H,24,25).
What are the key properties of 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid?
5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 168629671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).