2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid

C21H23N3O5 — CID 163326889

IUPAC2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3ccccc3O)n2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H21N3O.C2H2O4/c1-13-8-9-15(10-14(13)2)17-12-21-19(22(17)3)20-11-16-6-4-5-7-18(16)23;3-1(4)2(5)6/h4-10,12,23H,11H2,1-3H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyFJHQPJJNGAOHEN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.18
Rot. Bonds4

About 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid

2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (PubChem CID 163326889) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
PubChem CID163326889
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3ccccc3O)n2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H21N3O.C2H2O4/c1-13-8-9-15(10-14(13)2)17-12-21-19(22(17)3)20-11-16-6-4-5-7-18(16)23;3-1(4)2(5)6/h4-10,12,23H,11H2,1-3H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyFJHQPJJNGAOHEN-UHFFFAOYSA-N
XLogP3.18
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 146051212
2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327488
5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 163326874
2-[[[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3533703
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
CID 163326876
2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
CID 163327436
N-[(2-ethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327759
2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 4308906
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine
CID 3643106
N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine
CID 4654948

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The IUPAC name of 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (CID 163326889) is 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.
What is the SMILES notation for 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The canonical SMILES for 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is Cc1ccc(-c2cnc(NCc3ccccc3O)n2C)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The InChIKey is FJHQPJJNGAOHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.C2H2O4/c1-13-8-9-15(10-14(13)2)17-12-21-19(22(17)3)20-11-16-6-4-5-7-18(16)23;3-1(4)2(5)6/h4-10,12,23H,11H2,1-3H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid has a molecular weight of 397.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is sourced from PubChem (CID 163326889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).