1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

C20H22Cl2N6 — CID 111306337

IUPAC1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N6/c1-14-24-8-9-28(14)19-7-5-16(11-25-19)12-26-20(23-2)27(3)13-15-4-6-17(21)18(22)10-15/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyQJQCCDBMJNBTRU-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.09
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111306337) has the molecular formula C20H22Cl2N6 and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111306337
Molecular FormulaC20H22Cl2N6
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N6/c1-14-24-8-9-28(14)19-7-5-16(11-25-19)12-26-20(23-2)27(3)13-15-4-6-17(21)18(22)10-15/h4-11H,12-13H2,1-3H3,(H,23,26)
InChIKeyQJQCCDBMJNBTRU-UHFFFAOYSA-N
XLogP4.09
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111272439
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111275336
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111308442
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111282237
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111282236
1-hept-6-enyl-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109484432
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]urea
CID 126769788
1-tert-butyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 110964469
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111295097
N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]acetamide
CID 47353927
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853768

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111306337) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1ccc(-n2ccnc2C)nc1)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is QJQCCDBMJNBTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6/c1-14-24-8-9-28(14)19-7-5-16(11-25-19)12-26-20(23-2)27(3)13-15-4-6-17(21)18(22)10-15/h4-11H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 417.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111306337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).