N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid

C27H27N3O6 — CID 163327719

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
SMILESCOc1ccc(CNc2ncc(-c3ccc(-c4ccccc4)cc3)n2C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H25N3O2.C2H2O4/c1-28-22(21-12-10-20(11-13-21)19-7-5-4-6-8-19)17-27-25(28)26-16-18-9-14-23(29-2)24(15-18)30-3;3-1(4)2(5)6/h4-15,17H,16H2,1-3H3,(H,26,27);(H,3,4)(H,5,6)
InChIKeyOWDQWTVAKWMRIE-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.54
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid

N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid (PubChem CID 163327719) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
PubChem CID163327719
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
SMILESCOc1ccc(CNc2ncc(-c3ccc(-c4ccccc4)cc3)n2C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H25N3O2.C2H2O4/c1-28-22(21-12-10-20(11-13-21)19-7-5-4-6-8-19)17-27-25(28)26-16-18-9-14-23(29-2)24(15-18)30-3;3-1(4)2(5)6/h4-15,17H,16H2,1-3H3,(H,26,27);(H,3,4)(H,5,6)
InChIKeyOWDQWTVAKWMRIE-UHFFFAOYSA-N
XLogP4.54
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(4-phenylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-amine
CID 4268293
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine
CID 3657177
5-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126468009
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
5-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126460429
5-(3-methoxyphenyl)-1-methyl-N-[(3-phenoxyphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327777
N-[(2-ethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327759
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
2,6-dimethoxy-4-[[[1-methyl-5-(4-methylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3635678
4-[[[5-(3-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3566909
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
CID 163327530

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid (CID 163327719) is N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid is COc1ccc(CNc2ncc(-c3ccc(-c4ccccc4)cc3)n2C)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid?
The InChIKey is OWDQWTVAKWMRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2.C2H2O4/c1-28-22(21-12-10-20(11-13-21)19-7-5-4-6-8-19)17-27-25(28)26-16-18-9-14-23(29-2)24(15-18)30-3;3-1(4)2(5)6/h4-15,17H,16H2,1-3H3,(H,26,27);(H,3,4)(H,5,6).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid?
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid has a molecular weight of 489.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid is sourced from PubChem (CID 163327719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).