2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

C13H27IN4O — CID 119150936

IUPAC2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)NCC1CCN(C)C1.I
InChIInChI=1S/C13H26N4O.HI/c1-14-13(16-8-12-4-6-18-10-12)15-7-11-3-5-17(2)9-11;/h11-12H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyBLPDHZGHBMCNCE-UHFFFAOYSA-N
MW382.29 g/mol
LogP0.76
Rot. Bonds4

About 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119150936) has the molecular formula C13H27IN4O and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID119150936
Molecular FormulaC13H27IN4O
Molecular Weight382.29 g/mol
Exact Mass382.12
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)NCC1CCN(C)C1.I
InChIInChI=1S/C13H26N4O.HI/c1-14-13(16-8-12-4-6-18-10-12)15-7-11-3-5-17(2)9-11;/h11-12H,3-10H2,1-2H3,(H2,14,15,16);1H
InChIKeyBLPDHZGHBMCNCE-UHFFFAOYSA-N
XLogP0.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 50.76
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-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111870502
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150958
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 119116270
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111260389
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111002027
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-nonylguanidine
CID 111386207
2-methyl-1-(oxolan-3-ylmethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119150974
1-(1-adamantylmethyl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119131182
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109470633
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018920

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 119150936) is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCOC1)NCC1CCN(C)C1.I.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BLPDHZGHBMCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O.HI/c1-14-13(16-8-12-4-6-18-10-12)15-7-11-3-5-17(2)9-11;/h11-12H,3-10H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 382.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119150936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).