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

C20H18ClN3O6 — CID 650426

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H16ClN3O2.C2H2O4/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyJVXBLEUHNIZENT-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.24
Rot. Bonds4

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

5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid (PubChem CID 650426) has the molecular formula C20H18ClN3O6 and a molecular weight of 431.83 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
PubChem CID650426
Molecular FormulaC20H18ClN3O6
Molecular Weight431.83 g/mol
Exact Mass431.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
SMILESCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H16ClN3O2.C2H2O4/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyJVXBLEUHNIZENT-UHFFFAOYSA-N
XLogP3.24
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 650427
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 646935
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 4274772
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-(3-bromophenyl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3590512
5-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126468009
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
CID 163327530
4-[[[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]-2-bromo-6-methoxyphenol
CID 3391166
3-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 5151576
5-(3,4-dimethylphenyl)-1-methyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]imidazol-2-amine;oxalic acid
CID 163326876

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid (CID 650426) is 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid is Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cccc(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
The InChIKey is JVXBLEUHNIZENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2.C2H2O4/c1-22-15(13-5-6-16-17(8-13)24-11-23-16)10-21-18(22)20-9-12-3-2-4-14(19)7-12;3-1(4)2(5)6/h2-8,10H,9,11H2,1H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid?
5-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid has a molecular weight of 431.83 g/mol, XLogP of 3.24, 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)-N-[(3-chlorophenyl)methyl]-1-methylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 650426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).