1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide

C16H35IN4 — CID 111125796

IUPAC1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NC(C)C)N1CCCC1.I
InChIInChI=1S/C16H34N4.HI/c1-6-14(7-2)15(20-10-8-9-11-20)12-18-16(17-5)19-13(3)4;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyXEBXOECCFXMNEE-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.08
Rot. Bonds7

About 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125796) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125796
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NC(C)C)N1CCCC1.I
InChIInChI=1S/C16H34N4.HI/c1-6-14(7-2)15(20-10-8-9-11-20)12-18-16(17-5)19-13(3)4;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyXEBXOECCFXMNEE-UHFFFAOYSA-N
XLogP3.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.08
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'}

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Related Compounds

1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344772
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942591
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125178
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110927044
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methylguanidine;hydroiodide
CID 111142164
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
1-butan-2-yl-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine
CID 110946050
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
4-[[[N-(3-ethyl-2-pyrrolidin-1-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873539
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111698369
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613236

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111125796) is 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide is CCC(CC)C(CN/C(=N/C)NC(C)C)N1CCCC1.I.
What is the InChIKey of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is XEBXOECCFXMNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-6-14(7-2)15(20-10-8-9-11-20)12-18-16(17-5)19-13(3)4;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).