1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C22H38IN5 — CID 111583751

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCC1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C22H37N5.HI/c1-19(17-26-12-6-7-13-26)15-24-22(23-2)25-16-21-11-8-14-27(21)18-20-9-4-3-5-10-20;/h3-5,9-10,19,21H,6-8,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyBOCIRDXWFUYGQV-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.17
Rot. Bonds8

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111583751) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111583751
Molecular FormulaC22H38IN5
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)CN1CCCC1)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C22H37N5.HI/c1-19(17-26-12-6-7-13-26)15-24-22(23-2)25-16-21-11-8-14-27(21)18-20-9-4-3-5-10-20;/h3-5,9-10,19,21H,6-8,11-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyBOCIRDXWFUYGQV-UHFFFAOYSA-N
XLogP3.17
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111127376
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110954630
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111262732
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111583819
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111583027
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
CID 111583546
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111583144
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585872

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111583751) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)CN1CCCC1)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is BOCIRDXWFUYGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-19(17-26-12-6-7-13-26)15-24-22(23-2)25-16-21-11-8-14-27(21)18-20-9-4-3-5-10-20;/h3-5,9-10,19,21H,6-8,11-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111583751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).