1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C19H35IN4O2 — CID 111663526

IUPAC1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/CC(C)(O)c2ccc(C)o2)NCC)C1.I
InChIInChI=1S/C19H34N4O2.HI/c1-5-10-23-11-9-16(13-23)12-21-18(20-6-2)22-14-19(4,24)17-8-7-15(3)25-17;/h7-8,16,24H,5-6,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPXEOTELTALTWKP-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.70
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111663526) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111663526
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/CC(C)(O)c2ccc(C)o2)NCC)C1.I
InChIInChI=1S/C19H34N4O2.HI/c1-5-10-23-11-9-16(13-23)12-21-18(20-6-2)22-14-19(4,24)17-8-7-15(3)25-17;/h7-8,16,24H,5-6,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyPXEOTELTALTWKP-UHFFFAOYSA-N
XLogP2.70
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
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

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111671471
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111664583
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111664483
tert-butyl 3-[[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111663979
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664473
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111898446
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111664303
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111313642
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111663526) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/CC(C)(O)c2ccc(C)o2)NCC)C1.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PXEOTELTALTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-5-10-23-11-9-16(13-23)12-21-18(20-6-2)22-14-19(4,24)17-8-7-15(3)25-17;/h7-8,16,24H,5-6,9-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111663526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).