1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide

C18H25ClIN5 — CID 111294464

IUPAC1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H24ClN5.HI/c1-20-18(24(4)13-15-8-5-6-10-16(15)19)22-12-14-9-7-11-21-17(14)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H
InChIKeyUSCGEXQRWIFDSC-UHFFFAOYSA-N
MW473.79 g/mol
LogP3.63
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111294464) has the molecular formula C18H25ClIN5 and a molecular weight of 473.79 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111294464
Molecular FormulaC18H25ClIN5
Molecular Weight473.79 g/mol
Exact Mass473.08
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C18H24ClN5.HI/c1-20-18(24(4)13-15-8-5-6-10-16(15)19)22-12-14-9-7-11-21-17(14)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H
InChIKeyUSCGEXQRWIFDSC-UHFFFAOYSA-N
XLogP3.63
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.79
LogP ≤ 53.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293586
1-[(2-chlorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111295089
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111274762
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432
1-tert-butyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110964708
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111294976
1-[(2-chlorophenyl)methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,2-dimethylguanidine
CID 111294505
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
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111294464) is 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1cccnc1N(C)C)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is USCGEXQRWIFDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5.HI/c1-20-18(24(4)13-15-8-5-6-10-16(15)19)22-12-14-9-7-11-21-17(14)23(2)3;/h5-11H,12-13H2,1-4H3,(H,20,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 473.79 g/mol, XLogP of 3.63, 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-(dimethylamino)-3-pyridinyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111294464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).