1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

C21H32IN5O — CID 111923834

IUPAC1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-16-7-9-18(10-8-16)26-12-11-17(15-26)24-21(22-2)23-14-19(25(3)4)20-6-5-13-27-20;/h5-10,13,17,19H,11-12,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZGGLGUSXTOGCFI-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.25
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111923834) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111923834
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccco1)N(C)C)NC1CCN(c2ccc(C)cc2)C1.I
InChIInChI=1S/C21H31N5O.HI/c1-16-7-9-18(10-8-16)26-12-11-17(15-26)24-21(22-2)23-14-19(25(3)4)20-6-5-13-27-20;/h5-10,13,17,19H,11-12,14-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZGGLGUSXTOGCFI-UHFFFAOYSA-N
XLogP3.25
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908978
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924379
1-(1-acetylpiperidin-4-yl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119133320
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111925288
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110986695
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111923828
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111923252
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923660
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111923834) is 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCC(c1ccco1)N(C)C)NC1CCN(c2ccc(C)cc2)C1.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is ZGGLGUSXTOGCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-16-7-9-18(10-8-16)26-12-11-17(15-26)24-21(22-2)23-14-19(25(3)4)20-6-5-13-27-20;/h5-10,13,17,19H,11-12,14-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111923834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).