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

C21H31IN4O — CID 111359988

IUPAC2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C21H30N4O.HI/c1-16-8-4-5-9-18(16)14-23-21(22-3)24-15-19(25-12-6-7-13-25)20-11-10-17(2)26-20;/h4-5,8-11,19H,6-7,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyDUROBJLDUCYUBK-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.02
Rot. Bonds6

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

2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111359988) has the molecular formula C21H31IN4O and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111359988
Molecular FormulaC21H31IN4O
Molecular Weight482.41 g/mol
Exact Mass482.15
IUPAC Name2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1C)NCC(c1ccc(C)o1)N1CCCC1.I
InChIInChI=1S/C21H30N4O.HI/c1-16-8-4-5-9-18(16)14-23-21(22-3)24-15-19(25-12-6-7-13-25)20-11-10-17(2)26-20;/h4-5,8-11,19H,6-7,12-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyDUROBJLDUCYUBK-UHFFFAOYSA-N
XLogP4.02
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.02
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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111865969
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893537
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
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
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111359846
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111865235
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111250729
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284361
1-(3-ethoxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111223906
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111359988) is 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1C)NCC(c1ccc(C)o1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DUROBJLDUCYUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.HI/c1-16-8-4-5-9-18(16)14-23-21(22-3)24-15-19(25-12-6-7-13-25)20-11-10-17(2)26-20;/h4-5,8-11,19H,6-7,12-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111359988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).