2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H35IN4O — CID 111394046

IUPAC2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-17(2)16-25-13-10-22-20(21-3)23-14-18-6-8-19(9-7-18)15-24-11-4-5-12-24;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyUDAFFFDVAMMFJG-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.24
Rot. Bonds9

About 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111394046) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111394046
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCC(C)C)NCc1ccc(CN2CCCC2)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-17(2)16-25-13-10-22-20(21-3)23-14-18-6-8-19(9-7-18)15-24-11-4-5-12-24;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyUDAFFFDVAMMFJG-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246706
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111971699
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394522
1-(2-ethoxyethyl)-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111896318
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401386
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111404866
1-(2-ethoxyethyl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111896616
propan-2-yl 3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111410966
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111394046) is 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOCC(C)C)NCc1ccc(CN2CCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UDAFFFDVAMMFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-17(2)16-25-13-10-22-20(21-3)23-14-18-6-8-19(9-7-18)15-24-11-4-5-12-24;/h6-9,17H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111394046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).