3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C21H31IN4O — CID 111272176

IUPAC3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H30N4O.HI/c1-22-21(25(4)15-17-10-12-20(26-5)13-11-17)23-14-18-8-6-7-9-19(18)16-24(2)3;/h6-13H,14-16H2,1-5H3,(H,22,23);1H
InChIKeyXSWRCACJVMBALE-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.58
Rot. Bonds7

About 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111272176) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111272176
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1CN(C)C)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C21H30N4O.HI/c1-22-21(25(4)15-17-10-12-20(26-5)13-11-17)23-14-18-8-6-7-9-19(18)16-24(2)3;/h6-13H,14-16H2,1-5H3,(H,22,23);1H
InChIKeyXSWRCACJVMBALE-UHFFFAOYSA-N
XLogP3.58
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271539
3-[[2-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271440
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288026
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740
3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111272176) is 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccccc1CN(C)C)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XSWRCACJVMBALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-22-21(25(4)15-17-10-12-20(26-5)13-11-17)23-14-18-8-6-7-9-19(18)16-24(2)3;/h6-13H,14-16H2,1-5H3,(H,22,23);1H.
What are the key properties of 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111272176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).