N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid

C20H20BrN3O4 — CID 163327530

IUPACN-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3cccc(Br)c3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H18BrN3.C2H2O4/c1-13-6-8-15(9-7-13)17-12-21-18(22(17)2)20-11-14-4-3-5-16(19)10-14;3-1(4)2(5)6/h3-10,12H,11H2,1-2H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyKWDHQUMWCUJBOB-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.93
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid

N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid (PubChem CID 163327530) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
PubChem CID163327530
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3cccc(Br)c3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H18BrN3.C2H2O4/c1-13-6-8-15(9-7-13)17-12-21-18(22(17)2)20-11-14-4-3-5-16(19)10-14;3-1(4)2(5)6/h3-10,12H,11H2,1-2H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyKWDHQUMWCUJBOB-UHFFFAOYSA-N
XLogP3.93
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.93
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

5-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126460429
N-[(3-bromophenyl)methyl]-5-(3,4-dichlorophenyl)-1-methylimidazol-2-amine
CID 5144981
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
5-(4-bromophenyl)-N-[(3-fluorophenyl)methyl]-1-methylimidazol-2-amine
CID 3605721
5-(3-bromophenyl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3590512
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 35264066
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327719
2-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]-4-chlorophenol;oxalic acid
CID 163327436
5-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)imidazol-2-amine;oxalic acid
CID 163327483
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 N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid (CID 163327530) is N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid is Cc1ccc(-c2cnc(NCc3cccc(Br)c3)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid?
The InChIKey is KWDHQUMWCUJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3.C2H2O4/c1-13-6-8-15(9-7-13)17-12-21-18(22(17)2)20-11-14-4-3-5-16(19)10-14;3-1(4)2(5)6/h3-10,12H,11H2,1-2H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid?
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid has a molecular weight of 446.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid is sourced from PubChem (CID 163327530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).