2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

C22H33IN4 — CID 111359804

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C22H32N4.HI/c1-17(2)26(5)16-21-13-9-8-12-20(21)15-25-22(23-4)24-14-19-11-7-6-10-18(19)3;/h6-13,17H,14-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyGMCHRNGRWWMDPK-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.32
Rot. Bonds7

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111359804) has the molecular formula C22H33IN4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111359804
Molecular FormulaC22H33IN4
Molecular Weight480.44 g/mol
Exact Mass480.17
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCc1ccccc1CN(C)C(C)C.I
InChIInChI=1S/C22H32N4.HI/c1-17(2)26(5)16-21-13-9-8-12-20(21)15-25-22(23-4)24-14-19-11-7-6-10-18(19)3;/h6-13,17H,14-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyGMCHRNGRWWMDPK-UHFFFAOYSA-N
XLogP4.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(3-methylbutyl)-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110976928
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135391
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967471
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111852167
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374717
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705163
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
tert-butyl N-[2-[[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884780
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 111359804) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)NCc1ccccc1CN(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GMCHRNGRWWMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4.HI/c1-17(2)26(5)16-21-13-9-8-12-20(21)15-25-22(23-4)24-14-19-11-7-6-10-18(19)3;/h6-13,17H,14-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111359804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).