5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid

C23H27N3O4 — CID 163326874

IUPAC5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
SMILESCCc1ccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H25N3.C2H2O4/c1-5-17-7-9-18(10-8-17)13-22-21-23-14-20(24(21)4)19-11-6-15(2)16(3)12-19;3-1(4)2(5)6/h6-12,14H,5,13H2,1-4H3,(H,22,23);(H,3,4)(H,5,6)
InChIKeyHIPQHCIFWQFLEH-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.03
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid

5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid (PubChem CID 163326874) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
PubChem CID163326874
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
SMILESCCc1ccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H25N3.C2H2O4/c1-5-17-7-9-18(10-8-17)13-22-21-23-14-20(24(21)4)19-11-6-15(2)16(3)12-19;3-1(4)2(5)6/h6-12,14H,5,13H2,1-4H3,(H,22,23);(H,3,4)(H,5,6)
InChIKeyHIPQHCIFWQFLEH-UHFFFAOYSA-N
XLogP4.03
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 146051212
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 646935
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid
CID 163327425
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
CID 163326876
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327719
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid
CID 126460493
5-(3,4-dichlorophenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine
CID 3893027

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid (CID 163326874) is 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid is CCc1ccc(CNc2ncc(-c3ccc(C)c(C)c3)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
The InChIKey is HIPQHCIFWQFLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.C2H2O4/c1-5-17-7-9-18(10-8-17)13-22-21-23-14-20(24(21)4)19-11-6-15(2)16(3)12-19;3-1(4)2(5)6/h6-12,14H,5,13H2,1-4H3,(H,22,23);(H,3,4)(H,5,6).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid has a molecular weight of 409.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 163326874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).