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

C15H25ClIN3O — CID 111294760

IUPAC1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C15H24ClN3O.HI/c1-4-20-11-7-10-18-15(17-2)19(3)12-13-8-5-6-9-14(13)16;/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,17,18);1H
InChIKeyALXFQQNOLANLCR-UHFFFAOYSA-N
MW425.74 g/mol
LogP3.39
Rot. Bonds7

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

1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide (PubChem CID 111294760) has the molecular formula C15H25ClIN3O and a molecular weight of 425.74 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
PubChem CID111294760
Molecular FormulaC15H25ClIN3O
Molecular Weight425.74 g/mol
Exact Mass425.07
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C15H24ClN3O.HI/c1-4-20-11-7-10-18-15(17-2)19(3)12-13-8-5-6-9-14(13)16;/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,17,18);1H
InChIKeyALXFQQNOLANLCR-UHFFFAOYSA-N
XLogP3.39
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
1-[(3,4-dichlorophenyl)methyl]-3-(4-ethoxybutyl)-1,2-dimethylguanidine
CID 111306173
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336
N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111294512
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
1-[(2-bromophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine
CID 111275855
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113218362
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
CID 111160008
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide (CID 111294760) is 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide is CCOCCCN/C(=N\C)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ALXFQQNOLANLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O.HI/c1-4-20-11-7-10-18-15(17-2)19(3)12-13-8-5-6-9-14(13)16;/h5-6,8-9H,4,7,10-12H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide has a molecular weight of 425.74 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111294760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).