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

C21H22ClN3O4 — CID 163326888

IUPACN-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3cccc(Cl)c3)n2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3.C2H2O4/c1-13-7-8-16(9-14(13)2)18-12-22-19(23(18)3)21-11-15-5-4-6-17(20)10-15;3-1(4)2(5)6/h4-10,12H,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyCCDAXBFVVLKHBK-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.13
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid (PubChem CID 163326888) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
PubChem CID163326888
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC NameN-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
SMILESCc1ccc(-c2cnc(NCc3cccc(Cl)c3)n2C)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClN3.C2H2O4/c1-13-7-8-16(9-14(13)2)18-12-22-19(23(18)3)21-11-15-5-4-6-17(20)10-15;3-1(4)2(5)6/h4-10,12H,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyCCDAXBFVVLKHBK-UHFFFAOYSA-N
XLogP4.13
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.13
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-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 163326874
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 650426
4-chloro-2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 146051212
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
CID 163327530
5-(3-bromophenyl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3590512
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 650427
3-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 5151576
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid
CID 163327425
5-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126460429

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid (CID 163326888) is N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid is Cc1ccc(-c2cnc(NCc3cccc(Cl)c3)n2C)cc1C.O=C(O)C(=O)O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid?
The InChIKey is CCDAXBFVVLKHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3.C2H2O4/c1-13-7-8-16(9-14(13)2)18-12-22-19(23(18)3)21-11-15-5-4-6-17(20)10-15;3-1(4)2(5)6/h4-10,12H,11H2,1-3H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid?
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid has a molecular weight of 415.88 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 163326888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).