1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C17H37IN4O2 — CID 111260924

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NCC1CCCN1CC.I
InChIInChI=1S/C17H36N4O2.HI/c1-5-18-17(19-10-15-8-7-9-21(15)6-2)20-11-16(22)13-23-12-14(3)4;/h14-16,22H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyFWYUZLJPXYZNML-UHFFFAOYSA-N
MW456.41 g/mol
LogP1.68
Rot. Bonds10

About 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111260924) has the molecular formula C17H37IN4O2 and a molecular weight of 456.41 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111260924
Molecular FormulaC17H37IN4O2
Molecular Weight456.41 g/mol
Exact Mass456.20
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCC(C)C)NCC1CCCN1CC.I
InChIInChI=1S/C17H36N4O2.HI/c1-5-18-17(19-10-15-8-7-9-21(15)6-2)20-11-16(22)13-23-12-14(3)4;/h14-16,22H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyFWYUZLJPXYZNML-UHFFFAOYSA-N
XLogP1.68
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 51.68
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-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111262830
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788322
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111260497
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125934
2-(cyclopropylmethyl)-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261115
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017960
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368677
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017961

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111260924) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COCC(C)C)NCC1CCCN1CC.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is FWYUZLJPXYZNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O2.HI/c1-5-18-17(19-10-15-8-7-9-21(15)6-2)20-11-16(22)13-23-12-14(3)4;/h14-16,22H,5-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 456.41 g/mol, XLogP of 1.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111260924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).