2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C13H29IN4 — CID 111225836

IUPAC2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCCN1CCCC1.I
InChIInChI=1S/C13H28N4.HI/c1-3-8-15-13(14-2)16-9-4-5-10-17-11-6-7-12-17;/h3-12H2,1-2H3,(H2,14,15,16);1H
InChIKeyZRMNJNCOPPRLJK-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.06
Rot. Bonds7

About 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111225836) has the molecular formula C13H29IN4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111225836
Molecular FormulaC13H29IN4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCCN1CCCC1.I
InChIInChI=1S/C13H28N4.HI/c1-3-8-15-13(14-2)16-9-4-5-10-17-11-6-7-12-17;/h3-12H2,1-2H3,(H2,14,15,16);1H
InChIKeyZRMNJNCOPPRLJK-UHFFFAOYSA-N
XLogP2.06
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111161553
2-methyl-1-pentyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111129806
2-methyl-1-(4-morpholin-4-ylbutyl)-3-propylguanidine
CID 111227293
2-methyl-1-(2-methylsulfanylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111343695
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988
2-methyl-1-prop-2-enyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110980497
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111611597
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-hexyl-2-methylguanidine
CID 111160677
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111225836) is 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCCN/C(=N\C)NCCCCN1CCCC1.I.
What is the InChIKey of 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is ZRMNJNCOPPRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4.HI/c1-3-8-15-13(14-2)16-9-4-5-10-17-11-6-7-12-17;/h3-12H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 368.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111225836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).