N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid

C19H17Cl2N3O4 — CID 163327080

IUPACN-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
SMILESCn1c(-c2ccccc2)cnc1NCc1c(Cl)cccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C17H15Cl2N3.C2H2O4/c1-22-16(12-6-3-2-4-7-12)11-21-17(22)20-10-13-14(18)8-5-9-15(13)19;3-1(4)2(5)6/h2-9,11H,10H2,1H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyNGZFDFAKMINFLL-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.16
Rot. Bonds4

About N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid

N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid (PubChem CID 163327080) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
PubChem CID163327080
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
SMILESCn1c(-c2ccccc2)cnc1NCc1c(Cl)cccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C17H15Cl2N3.C2H2O4/c1-22-16(12-6-3-2-4-7-12)11-21-17(22)20-10-13-14(18)8-5-9-15(13)19;3-1(4)2(5)6/h2-9,11H,10H2,1H3,(H,20,21);(H,3,4)(H,5,6)
InChIKeyNGZFDFAKMINFLL-UHFFFAOYSA-N
XLogP4.16
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid (CID 163327080) is N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid is Cn1c(-c2ccccc2)cnc1NCc1c(Cl)cccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid?
The InChIKey is NGZFDFAKMINFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3.C2H2O4/c1-22-16(12-6-3-2-4-7-12)11-21-17(22)20-10-13-14(18)8-5-9-15(13)19;3-1(4)2(5)6/h2-9,11H,10H2,1H3,(H,20,21);(H,3,4)(H,5,6).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid?
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid has a molecular weight of 422.27 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 163327080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).