N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid

C21H22ClN3O5 — CID 163326908

IUPACN-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid
SMILESCCOc1ccc(-c2cnc(NCc3ccccc3Cl)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O.C2H2O4/c1-3-24-16-10-8-14(9-11-16)18-13-22-19(23(18)2)21-12-15-6-4-5-7-17(15)20;3-1(4)2(5)6/h4-11,13H,3,12H2,1-2H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyBUILICAZBPDGBG-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.91
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid

N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid (PubChem CID 163326908) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid
PubChem CID163326908
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid
SMILESCCOc1ccc(-c2cnc(NCc3ccccc3Cl)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3O.C2H2O4/c1-3-24-16-10-8-14(9-11-16)18-13-22-19(23(18)2)21-12-15-6-4-5-7-17(15)20;3-1(4)2(5)6/h4-11,13H,3,12H2,1-2H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyBUILICAZBPDGBG-UHFFFAOYSA-N
XLogP3.91
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327759
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327488
5-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3913785
1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid
CID 146051200
2-[[[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3533703
5-(diethylamino)-2-[[[5-(4-ethoxyphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 3665509
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
N-[5-(4-ethoxyphenyl)-1-methylimidazol-2-yl]propanamide
CID 3917768
N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine
CID 4654948
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid (CID 163326908) is N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid is CCOc1ccc(-c2cnc(NCc3ccccc3Cl)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid?
The InChIKey is BUILICAZBPDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O.C2H2O4/c1-3-24-16-10-8-14(9-11-16)18-13-22-19(23(18)2)21-12-15-6-4-5-7-17(15)20;3-1(4)2(5)6/h4-11,13H,3,12H2,1-2H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid?
N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid has a molecular weight of 431.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-1-methylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 163326908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).