1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

C22H33IN4O — CID 111685619

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C22H32N4O.HI/c1-17-9-8-12-21(13-17)27-18(2)14-24-22(23-3)25-15-19-10-6-7-11-20(19)16-26(4)5;/h6-13,18H,14-16H2,1-5H3,(H2,23,24,25);1H
InChIKeySVUADQFTNWUOIH-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.81
Rot. Bonds8

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111685619) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111685619
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C22H32N4O.HI/c1-17-9-8-12-21(13-17)27-18(2)14-24-22(23-3)25-15-19-10-6-7-11-20(19)16-26(4)5;/h6-13,18H,14-16H2,1-5H3,(H2,23,24,25);1H
InChIKeySVUADQFTNWUOIH-UHFFFAOYSA-N
XLogP3.81
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111686130
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 109404446
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111685798
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681899
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111685667
1-[2-(3-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111681525
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111685968

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111685619) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1CN(C)C)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is SVUADQFTNWUOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-17-9-8-12-21(13-17)27-18(2)14-24-22(23-3)25-15-19-10-6-7-11-20(19)16-26(4)5;/h6-13,18H,14-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111685619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).