1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

C22H31IN4O — CID 111558598

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CC1c1ccccc1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C22H30N4O.HI/c1-23-22(24-15-18-14-19(18)17-8-3-2-4-9-17)25-16-20(21-10-7-13-27-21)26-11-5-6-12-26;/h2-4,7-10,13,18-20H,5-6,11-12,14-16H2,1H3,(H2,23,24,25);1H
InChIKeyZHDZNBNTRAIDGK-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.00
Rot. Bonds7

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111558598) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111558598
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CC1c1ccccc1)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C22H30N4O.HI/c1-23-22(24-15-18-14-19(18)17-8-3-2-4-9-17)25-16-20(21-10-7-13-27-21)26-11-5-6-12-26;/h2-4,7-10,13,18-20H,5-6,11-12,14-16H2,1H3,(H2,23,24,25);1H
InChIKeyZHDZNBNTRAIDGK-UHFFFAOYSA-N
XLogP4.00
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.00
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-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558599
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine
CID 111009107
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111499884
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 71931332
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111304378
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410120
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111007430
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111008677
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111008846
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008177
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605228

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111558598) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CC1c1ccccc1)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is ZHDZNBNTRAIDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-23-22(24-15-18-14-19(18)17-8-3-2-4-9-17)25-16-20(21-10-7-13-27-21)26-11-5-6-12-26;/h2-4,7-10,13,18-20H,5-6,11-12,14-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).