4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid

C21H22ClN3O6 — CID 163327411

IUPAC4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
SMILESCCOc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O2.C2H2O4/c1-3-25-18-10-13(4-9-17(18)24)11-21-19-22-12-16(23(19)2)14-5-7-15(20)8-6-14;3-1(4)2(5)6/h4-10,12,24H,3,11H2,1-2H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyYQPHTPOXOQDMHC-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.61
Rot. Bonds6

About 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid

4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid (PubChem CID 163327411) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid.

Molecular Properties

Compound Name4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
PubChem CID163327411
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
SMILESCCOc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)ccc1O.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O2.C2H2O4/c1-3-25-18-10-13(4-9-17(18)24)11-21-19-22-12-16(23(19)2)14-5-7-15(20)8-6-14;3-1(4)2(5)6/h4-10,12,24H,3,11H2,1-2H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyYQPHTPOXOQDMHC-UHFFFAOYSA-N
XLogP3.61
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol
CID 4264769
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
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327719
4-[[[5-(3-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3566909
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
3-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 5151576
N-[(2-ethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327759
2-bromo-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-6-methoxyphenol
CID 4212879
4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 146051212
N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326908

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid?
The IUPAC name of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid (CID 163327411) is 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid.
What is the SMILES notation for 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid?
The canonical SMILES for 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid is CCOc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)ccc1O.O=C(O)C(=O)O.
What is the InChIKey of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid?
The InChIKey is YQPHTPOXOQDMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.C2H2O4/c1-3-25-18-10-13(4-9-17(18)24)11-21-19-22-12-16(23(19)2)14-5-7-15(20)8-6-14;3-1(4)2(5)6/h4-10,12,24H,3,11H2,1-2H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid?
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid has a molecular weight of 447.88 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid is sourced from PubChem (CID 163327411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).