1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

C20H21Cl2N5 — CID 111197666

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N5/c1-23-20(26-12-17-6-7-18(21)10-19(17)22)25-11-15-2-4-16(5-3-15)13-27-9-8-24-14-27/h2-10,14H,11-13H2,1H3,(H2,23,25,26)
InChIKeyFIARVJXLTHQSJN-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.10
Rot. Bonds6

About 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111197666) has the molecular formula C20H21Cl2N5 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111197666
Molecular FormulaC20H21Cl2N5
Molecular Weight402.33 g/mol
Exact Mass401.12
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2N5/c1-23-20(26-12-17-6-7-18(21)10-19(17)22)25-11-15-2-4-16(5-3-15)13-27-9-8-24-14-27/h2-10,14H,11-13H2,1H3,(H2,23,25,26)
InChIKeyFIARVJXLTHQSJN-UHFFFAOYSA-N
XLogP4.10
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[(2,5-difluorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902398
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111198016
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445432
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111372206
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111891075
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (CID 111197666) is 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is FIARVJXLTHQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5/c1-23-20(26-12-17-6-7-18(21)10-19(17)22)25-11-15-2-4-16(5-3-15)13-27-9-8-24-14-27/h2-10,14H,11-13H2,1H3,(H2,23,25,26).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 402.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111197666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).