1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C22H33IN4O — CID 111200025

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(OCCN(C)C)c1.I
InChIInChI=1S/C22H32N4O.HI/c1-23-22(24-14-8-12-19-9-5-4-6-10-19)25-18-20-11-7-13-21(17-20)27-16-15-26(2)3;/h4-7,9-11,13,17H,8,12,14-16,18H2,1-3H3,(H2,23,24,25);1H
InChIKeyIAFPUKXCHVGFLM-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.54
Rot. Bonds10

About 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111200025) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111200025
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCc1cccc(OCCN(C)C)c1.I
InChIInChI=1S/C22H32N4O.HI/c1-23-22(24-14-8-12-19-9-5-4-6-10-19)25-18-20-11-7-13-21(17-20)27-16-15-26(2)3;/h4-7,9-11,13,17H,8,12,14-16,18H2,1-3H3,(H2,23,24,25);1H
InChIKeyIAFPUKXCHVGFLM-UHFFFAOYSA-N
XLogP3.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402223
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194310
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295925
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199745
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421036
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647155
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111200025) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCc1cccc(OCCN(C)C)c1.I.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is IAFPUKXCHVGFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-23-22(24-14-8-12-19-9-5-4-6-10-19)25-18-20-11-7-13-21(17-20)27-16-15-26(2)3;/h4-7,9-11,13,17H,8,12,14-16,18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111200025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).