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

C21H31IN4 — CID 111342226

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C21H30N4.HI/c1-17(20-11-6-5-7-12-20)14-23-21(22-2)24-15-18-9-8-10-19(13-18)16-25(3)4;/h5-13,17H,14-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyAWEPBFZIRUDLSB-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.83
Rot. Bonds7

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

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111342226) has the molecular formula C21H31IN4 and a molecular weight of 466.41 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111342226
Molecular FormulaC21H31IN4
Molecular Weight466.41 g/mol
Exact Mass466.16
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)NCC(C)c1ccccc1.I
InChIInChI=1S/C21H30N4.HI/c1-17(20-11-6-5-7-12-20)14-23-21(22-2)24-15-18-9-8-10-19(13-18)16-25(3)4;/h5-13,17H,14-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyAWEPBFZIRUDLSB-UHFFFAOYSA-N
XLogP3.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.83
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

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659420
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343426
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342496
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111342226) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(CN(C)C)c1)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is AWEPBFZIRUDLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4.HI/c1-17(20-11-6-5-7-12-20)14-23-21(22-2)24-15-18-9-8-10-19(13-18)16-25(3)4;/h5-13,17H,14-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111342226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).