2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C20H31IN4O2 — CID 111580790

IUPAC2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)oc1C)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-4-21-20(22-13-17-12-15(2)26-16(17)3)23-14-18(19-8-7-11-25-19)24-9-5-6-10-24;/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyMMLFATBVWKZXQD-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.00
Rot. Bonds7

About 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111580790) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111580790
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C)oc1C)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-4-21-20(22-13-17-12-15(2)26-16(17)3)23-14-18(19-8-7-11-25-19)24-9-5-6-10-24;/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyMMLFATBVWKZXQD-UHFFFAOYSA-N
XLogP4.00
TPSA65.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111304953
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111795394
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111007016
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111304290
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305114
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111008875
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111007177
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111304516
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111580790) is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C)oc1C)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is MMLFATBVWKZXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-4-21-20(22-13-17-12-15(2)26-16(17)3)23-14-18(19-8-7-11-25-19)24-9-5-6-10-24;/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111580790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).