2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C17H27IN4O2 — CID 110061587

IUPAC2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC(=O)N(C2CC2)C1)NCCc1ccco1.I
InChIInChI=1S/C17H26N4O2.HI/c1-2-18-17(19-8-7-15-4-3-9-23-15)20-11-13-10-16(22)21(12-13)14-5-6-14;/h3-4,9,13-14H,2,5-8,10-12H2,1H3,(H2,18,19,20);1H
InChIKeyOZJJVDAYZHHPHJ-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.01
Rot. Bonds7

About 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110061587) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110061587
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC Name2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CC(=O)N(C2CC2)C1)NCCc1ccco1.I
InChIInChI=1S/C17H26N4O2.HI/c1-2-18-17(19-8-7-15-4-3-9-23-15)20-11-13-10-16(22)21(12-13)14-5-6-14;/h3-4,9,13-14H,2,5-8,10-12H2,1H3,(H2,18,19,20);1H
InChIKeyOZJJVDAYZHHPHJ-UHFFFAOYSA-N
XLogP2.01
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.01
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-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110061585
1-cyclohexyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110061577
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111838870
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559928
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111354618
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111624065
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354201
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111354823
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111668789
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111355002

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110061587) is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CC(=O)N(C2CC2)C1)NCCc1ccco1.I.
What is the InChIKey of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is OZJJVDAYZHHPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-2-18-17(19-8-7-15-4-3-9-23-15)20-11-13-10-16(22)21(12-13)14-5-6-14;/h3-4,9,13-14H,2,5-8,10-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110061587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).