4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid

C20H17ClN4O4 — CID 163327425

IUPAC4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid
SMILESCn1c(-c2ccc(Cl)cc2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H15ClN4.C2H2O4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14;3-1(4)2(5)6/h2-9,12H,11H2,1H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyQGBOGVKKTRVLKQ-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.38
Rot. Bonds4

About 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid

4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid (PubChem CID 163327425) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid
PubChem CID163327425
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid
SMILESCn1c(-c2ccc(Cl)cc2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H15ClN4.C2H2O4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14;3-1(4)2(5)6/h2-9,12H,11H2,1H3,(H,21,22);(H,3,4)(H,5,6)
InChIKeyQGBOGVKKTRVLKQ-UHFFFAOYSA-N
XLogP3.38
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[1-methyl-5-(4-methylphenyl)imidazol-2-yl]amino]methyl]benzonitrile
CID 51362157
4-[[[5-(4-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile
CID 1096469
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
2,6-ditert-butyl-4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327427
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-ethoxyphenol;oxalic acid
CID 163327411
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
5-(4-chlorophenyl)-1-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 3999347
N-[(3-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-methylimidazol-2-amine;oxalic acid
CID 163326888
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid
CID 126460493
3-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 5151576
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
CID 163327080
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-methylimidazol-2-amine
CID 1096489

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid?
The IUPAC name of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid (CID 163327425) is 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid.
What is the SMILES notation for 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid?
The canonical SMILES for 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid is Cn1c(-c2ccc(Cl)cc2)cnc1NCc1ccc(C#N)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid?
The InChIKey is QGBOGVKKTRVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4.C2H2O4/c1-23-17(15-6-8-16(19)9-7-15)12-22-18(23)21-11-14-4-2-13(10-20)3-5-14;3-1(4)2(5)6/h2-9,12H,11H2,1H3,(H,21,22);(H,3,4)(H,5,6).
What are the key properties of 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid?
4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid has a molecular weight of 412.83 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]benzonitrile;oxalic acid is sourced from PubChem (CID 163327425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).