2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C16H27IN4 — CID 111065393

IUPAC2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCN1CCC(CN/C(=N/Cc2ccccc2)N(C)C)C1.I
InChIInChI=1S/C16H26N4.HI/c1-19(2)16(17-11-14-7-5-4-6-8-14)18-12-15-9-10-20(3)13-15;/h4-8,15H,9-13H2,1-3H3,(H,17,18);1H
InChIKeyKRTKYNSVJAJWMW-UHFFFAOYSA-N
MW402.32 g/mol
LogP2.26
Rot. Bonds4

About 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111065393) has the molecular formula C16H27IN4 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111065393
Molecular FormulaC16H27IN4
Molecular Weight402.32 g/mol
Exact Mass402.13
IUPAC Name2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCN1CCC(CN/C(=N/Cc2ccccc2)N(C)C)C1.I
InChIInChI=1S/C16H26N4.HI/c1-19(2)16(17-11-14-7-5-4-6-8-14)18-12-15-9-10-20(3)13-15;/h4-8,15H,9-13H2,1-3H3,(H,17,18);1H
InChIKeyKRTKYNSVJAJWMW-UHFFFAOYSA-N
XLogP2.26
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.26
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

2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
2-benzyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 130158112
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730
2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859764
2-benzyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111808321
2-[(4-methylphenyl)methyl]-1-[(1-methylpyrrolidin-3-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111065363
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111285561
2-benzyl-3-(1,4-dioxan-2-ylmethyl)-1,1-dimethylguanidine;hydroiodide
CID 119119477
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
2-benzyl-1,1-dimethyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032620
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111065393) is 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CN1CCC(CN/C(=N/Cc2ccccc2)N(C)C)C1.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KRTKYNSVJAJWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.HI/c1-19(2)16(17-11-14-7-5-4-6-8-14)18-12-15-9-10-20(3)13-15;/h4-8,15H,9-13H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 402.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111065393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).