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

C20H29IN4 — CID 110951285

IUPAC1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H28N4.HI/c1-21-20(24(4)16-17-9-6-5-7-10-17)22-14-18-11-8-12-19(13-18)15-23(2)3;/h5-13H,14-16H2,1-4H3,(H,21,22);1H
InChIKeyQBCONCCBLXXQGI-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.57
Rot. Bonds6

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

1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 110951285) has the molecular formula C20H29IN4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID110951285
Molecular FormulaC20H29IN4
Molecular Weight452.38 g/mol
Exact Mass452.14
IUPAC Name1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN(C)C)c1)N(C)Cc1ccccc1.I
InChIInChI=1S/C20H28N4.HI/c1-21-20(24(4)16-17-9-6-5-7-10-17)22-14-18-11-8-12-19(13-18)15-23(2)3;/h5-13H,14-16H2,1-4H3,(H,21,22);1H
InChIKeyQBCONCCBLXXQGI-UHFFFAOYSA-N
XLogP3.57
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-benzyl-3-[[3-(dimethylamino)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951993
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342226
1-[(4-fluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111306738
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110950668
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110952025
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 110951285) is 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1cccc(CN(C)C)c1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is QBCONCCBLXXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.HI/c1-21-20(24(4)16-17-9-6-5-7-10-17)22-14-18-11-8-12-19(13-18)15-23(2)3;/h5-13H,14-16H2,1-4H3,(H,21,22);1H.
What are the key properties of 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110951285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).