2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C13H27IN4 — CID 110980070

IUPAC2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCN(CCC)C1.I
InChIInChI=1S/C13H26N4.HI/c1-4-7-15-13(14-3)16-10-12-6-9-17(11-12)8-5-2;/h4,12H,1,5-11H2,2-3H3,(H2,14,15,16);1H
InChIKeyNJILALSIOOQSTR-UHFFFAOYSA-N
MW366.29 g/mol
LogP1.69
Rot. Bonds6

About 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110980070) has the molecular formula C13H27IN4 and a molecular weight of 366.29 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID110980070
Molecular FormulaC13H27IN4
Molecular Weight366.29 g/mol
Exact Mass366.13
IUPAC Name2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1CCN(CCC)C1.I
InChIInChI=1S/C13H26N4.HI/c1-4-7-15-13(14-3)16-10-12-6-9-17(11-12)8-5-2;/h4,12H,1,5-11H2,2-3H3,(H2,14,15,16);1H
InChIKeyNJILALSIOOQSTR-UHFFFAOYSA-N
XLogP1.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 71931267
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 71931268
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 75462595
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75462596
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335
1-butyl-3-prop-2-enyl-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014336
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109496583
1,2-Dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109496584
3-Ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109499411
2-Methyl-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110982002
2-Methyl-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110982003
1-Ethyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110982004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 110980070) is 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCC1CCN(CCC)C1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NJILALSIOOQSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4.HI/c1-4-7-15-13(14-3)16-10-12-6-9-17(11-12)8-5-2;/h4,12H,1,5-11H2,2-3H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 366.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110980070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).