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

C21H21N3O6 — CID 646935

IUPAC5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
SMILESCc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H19N3O2.C2H2O4/c1-13-3-5-14(6-4-13)10-20-19-21-11-16(22(19)2)15-7-8-17-18(9-15)24-12-23-17;3-1(4)2(5)6/h3-9,11H,10,12H2,1-2H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyVMURYOZQRHOCRB-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.89
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid (PubChem CID 646935) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
PubChem CID646935
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
SMILESCc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H19N3O2.C2H2O4/c1-13-3-5-14(6-4-13)10-20-19-21-11-16(22(19)2)15-7-8-17-18(9-15)24-12-23-17;3-1(4)2(5)6/h3-9,11H,10,12H2,1-2H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyVMURYOZQRHOCRB-UHFFFAOYSA-N
XLogP2.89
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.89
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

5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 4274772
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 650426
5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 1096522
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 1096543
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 650427
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 163326874
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
CID 163326876
4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol
CID 3391166
5-(3,4-dichlorophenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine
CID 3893027
4-[[[5-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol;oxalic acid
CID 163327051

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid (CID 646935) is 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid is Cc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid?
The InChIKey is VMURYOZQRHOCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2.C2H2O4/c1-13-3-5-14(6-4-13)10-20-19-21-11-16(22(19)2)15-7-8-17-18(9-15)24-12-23-17;3-1(4)2(5)6/h3-9,11H,10,12H2,1-2H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid?
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid has a molecular weight of 411.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid is sourced from PubChem (CID 646935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).