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

C21H22ClN3O5 — CID 146051212

IUPAC4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O.C2H2O4/c1-12-4-5-14(8-13(12)2)17-11-22-19(23(17)3)21-10-15-9-16(20)6-7-18(15)24;3-1(4)2(5)6/h4-9,11,24H,10H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyQGRVMSIKLGOYJN-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.83
Rot. Bonds4

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

4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (PubChem CID 146051212) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
PubChem CID146051212
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O.C2H2O4/c1-12-4-5-14(8-13(12)2)17-11-22-19(23(17)3)21-10-15-9-16(20)6-7-18(15)24;3-1(4)2(5)6/h4-9,11,24H,10H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyQGRVMSIKLGOYJN-UHFFFAOYSA-N
XLogP3.83
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.83
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

2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
CID 163327436
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 163326874
4-chloro-2-[[[1-(2-methoxyethyl)-5-phenylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327011
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
CID 163326876
2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327488
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327427
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid
CID 163327425
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 646935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The IUPAC name of 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid (CID 146051212) is 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid.
What is the SMILES notation for 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The canonical SMILES for 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is Cc1ccc(-c2cnc(NCc3cc(Cl)ccc3O)n2C)cc1C.O=C(O)C(=O)O.
What is the InChIKey of 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
The InChIKey is QGRVMSIKLGOYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O.C2H2O4/c1-12-4-5-14(8-13(12)2)17-11-22-19(23(17)3)21-10-15-9-16(20)6-7-18(15)24;3-1(4)2(5)6/h4-9,11,24H,10H2,1-3H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid?
4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid has a molecular weight of 431.88 g/mol, XLogP of 3.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid is sourced from PubChem (CID 146051212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).