2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid

C18H16N4O2 — CID 168631010

IUPAC2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
SMILESCc1cn(N=Cc2cccc(-c3ccccc3C(=O)O)c2)c(N)n1
InChIInChI=1S/C18H16N4O2/c1-12-11-22(18(19)21-12)20-10-13-5-4-6-14(9-13)15-7-2-3-8-16(15)17(23)24/h2-11H,1H3,(H2,19,21)(H,23,24)
InChIKeyCWWPMSUBUQHANM-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.02
Rot. Bonds4

About 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid

2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid (PubChem CID 168631010) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
PubChem CID168631010
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid
SMILESCc1cn(N=Cc2cccc(-c3ccccc3C(=O)O)c2)c(N)n1
InChIInChI=1S/C18H16N4O2/c1-12-11-22(18(19)21-12)20-10-13-5-4-6-14(9-13)15-7-2-3-8-16(15)17(23)24/h2-11H,1H3,(H2,19,21)(H,23,24)
InChIKeyCWWPMSUBUQHANM-UHFFFAOYSA-N
XLogP3.02
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]phenyl]acetic acid
CID 168629245
4-methyl-1-[(2-phenylphenyl)methylideneamino]imidazol-2-amine
CID 168628686
methyl 3-[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoate
CID 168629487
3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-nitrobenzoic acid
CID 168630884
[1-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]cyclohexyl]methanol
CID 168630764
methyl 5-[(2-amino-4-methylimidazol-1-yl)iminomethyl]-2-hydroxybenzoate
CID 168628598
4-methyl-1-[[3-(trifluoromethoxy)phenyl]methylideneamino]imidazol-2-amine
CID 168628572
2-[3-[(carbamothioylhydrazinylidene)methyl]phenyl]benzoic acid
CID 168536180
1-[(3-bromo-4-methylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628600
1-[(3-butylsulfanylphenyl)methylideneamino]-4-methylimidazol-2-amine
CID 168628982
4-methyl-1-[(2-methylindazol-6-yl)methylideneamino]imidazol-2-amine
CID 168630728
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one
CID 168629695

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid (CID 168631010) is 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid is Cc1cn(N=Cc2cccc(-c3ccccc3C(=O)O)c2)c(N)n1.
What is the InChIKey of 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid?
The InChIKey is CWWPMSUBUQHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-11-22(18(19)21-12)20-10-13-5-4-6-14(9-13)15-7-2-3-8-16(15)17(23)24/h2-11H,1H3,(H2,19,21)(H,23,24).
What are the key properties of 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid?
2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]benzoic acid is sourced from PubChem (CID 168631010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).