1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

C14H29IN4O — CID 111829789

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCC1(C)COC1.I
InChIInChI=1S/C14H28N4O.HI/c1-4-18-7-5-6-12(18)8-16-13(15-3)17-9-14(2)10-19-11-14;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyOWYWUJPFSNGHBZ-UHFFFAOYSA-N
MW396.32 g/mol
LogP1.29
Rot. Bonds5

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111829789) has the molecular formula C14H29IN4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111829789
Molecular FormulaC14H29IN4O
Molecular Weight396.32 g/mol
Exact Mass396.14
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCC1(C)COC1.I
InChIInChI=1S/C14H28N4O.HI/c1-4-18-7-5-6-12(18)8-16-13(15-3)17-9-14(2)10-19-11-14;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyOWYWUJPFSNGHBZ-UHFFFAOYSA-N
XLogP1.29
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 51.29
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-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111260389
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111261853
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111260552
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111262817
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111831470
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513663
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111263003

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide (CID 111829789) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(=N/C)NCC1(C)COC1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OWYWUJPFSNGHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O.HI/c1-4-18-7-5-6-12(18)8-16-13(15-3)17-9-14(2)10-19-11-14;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 396.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111829789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).