2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C15H33IN4 — CID 111002632

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCCC1)NC(C)C(C)C.I
InChIInChI=1S/C15H32N4.HI/c1-12(2)14(4)18-15(16-5)17-10-13(3)11-19-8-6-7-9-19;/h12-14H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyVCLOMHDEFJOADW-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.55
Rot. Bonds6

About 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111002632) has the molecular formula C15H33IN4 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111002632
Molecular FormulaC15H33IN4
Molecular Weight396.36 g/mol
Exact Mass396.17
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCCC1)NC(C)C(C)C.I
InChIInChI=1S/C15H32N4.HI/c1-12(2)14(4)18-15(16-5)17-10-13(3)11-19-8-6-7-9-19;/h12-14H,6-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyVCLOMHDEFJOADW-UHFFFAOYSA-N
XLogP2.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.55
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

2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002633
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125471
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002640
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
1-cyclohexyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 110959056
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111248420
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111628632
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 75418876
2-methyl-1-(2-methylcyclopropyl)-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111961781
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111002632) is 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCC(C)CN1CCCC1)NC(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VCLOMHDEFJOADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4.HI/c1-12(2)14(4)18-15(16-5)17-10-13(3)11-19-8-6-7-9-19;/h12-14H,6-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 396.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111002632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).