2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C18H33IN4O — CID 110978482

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C18H32N4O.HI/c1-14(2)9-10-20-18(19-4)21-13-16(22-11-5-6-12-22)17-8-7-15(3)23-17;/h7-8,14,16H,5-6,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeySBJLDMJBKKGQEP-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.55
Rot. Bonds7

About 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 110978482) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID110978482
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C18H32N4O.HI/c1-14(2)9-10-20-18(19-4)21-13-16(22-11-5-6-12-22)17-8-7-15(3)23-17;/h7-8,14,16H,5-6,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeySBJLDMJBKKGQEP-UHFFFAOYSA-N
XLogP3.55
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.55
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

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111971820
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401586
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1-(3-ethoxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111223906
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359988
1-ethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178337
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708150
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111653456
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893537

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 110978482) is 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCC(c1ccc(C)o1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is SBJLDMJBKKGQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-14(2)9-10-20-18(19-4)21-13-16(22-11-5-6-12-22)17-8-7-15(3)23-17;/h7-8,14,16H,5-6,9-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110978482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).