1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine

C17H21ClN4O — CID 111295089

IUPAC1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccnc1OC)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H21ClN4O/c1-19-17(21-11-13-8-6-10-20-16(13)23-3)22(2)12-14-7-4-5-9-15(14)18/h4-10H,11-12H2,1-3H3,(H,19,21)
InChIKeyCATGILZXAGZHAY-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.95
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine

1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine (PubChem CID 111295089) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
PubChem CID111295089
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1cccnc1OC)N(C)Cc1ccccc1Cl
InChIInChI=1S/C17H21ClN4O/c1-19-17(21-11-13-8-6-10-20-16(13)23-3)22(2)12-14-7-4-5-9-15(14)18/h4-10H,11-12H2,1-3H3,(H,19,21)
InChIKeyCATGILZXAGZHAY-UHFFFAOYSA-N
XLogP2.95
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294464
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111293359
1-benzyl-3-[(2-ethoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 110950380
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432
3-(2-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 38535689
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360086
1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
1-[(2-chlorophenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethylguanidine
CID 111294505
1-[(2-fluorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111266766
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
4-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111294311
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine (CID 111295089) is 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1cccnc1OC)N(C)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
The InChIKey is CATGILZXAGZHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-19-17(21-11-13-8-6-10-20-16(13)23-3)22(2)12-14-7-4-5-9-15(14)18/h4-10H,11-12H2,1-3H3,(H,19,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine?
1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine has a molecular weight of 332.84 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111295089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).