1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide

C20H36IN5 — CID 111583027

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCN/C(=N\C)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C20H35N5.HI/c1-4-24(5-2)15-13-22-20(21-3)23-16-19-12-9-14-25(19)17-18-10-7-6-8-11-18;/h6-8,10-11,19H,4-5,9,12-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyKDTQKPXZIYPISM-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.78
Rot. Bonds9

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111583027) has the molecular formula C20H36IN5 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111583027
Molecular FormulaC20H36IN5
Molecular Weight473.45 g/mol
Exact Mass473.20
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCN/C(=N\C)NCC1CCCN1Cc1ccccc1.I
InChIInChI=1S/C20H35N5.HI/c1-4-24(5-2)15-13-22-20(21-3)23-16-19-12-9-14-25(19)17-18-10-7-6-8-11-18;/h6-8,10-11,19H,4-5,9,12-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyKDTQKPXZIYPISM-UHFFFAOYSA-N
XLogP2.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.78
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]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-benzylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111583279
N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111583590
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111583564
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111583322
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
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide (CID 111583027) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)CCN/C(=N\C)NCC1CCCN1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is KDTQKPXZIYPISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5.HI/c1-4-24(5-2)15-13-22-20(21-3)23-16-19-12-9-14-25(19)17-18-10-7-6-8-11-18;/h6-8,10-11,19H,4-5,9,12-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.45 g/mol, XLogP of 2.78, 9 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]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111583027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).