1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C18H34IN5O — CID 111676295

IUPAC1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC1CCCN1C.I
InChIInChI=1S/C18H33N5O.HI/c1-5-14(6-2)17-11-16(24-22-17)13-21-18(19-7-3)20-12-15-9-8-10-23(15)4;/h11,14-15H,5-10,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyNQWOLOVAACILGF-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.35
Rot. Bonds8

About 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111676295) has the molecular formula C18H34IN5O and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111676295
Molecular FormulaC18H34IN5O
Molecular Weight463.41 g/mol
Exact Mass463.18
IUPAC Name1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC1CCCN1C.I
InChIInChI=1S/C18H33N5O.HI/c1-5-14(6-2)17-11-16(24-22-17)13-21-18(19-7-3)20-12-15-9-8-10-23(15)4;/h11,14-15H,5-10,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyNQWOLOVAACILGF-UHFFFAOYSA-N
XLogP3.35
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.35
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

1-cyclohexyl-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111493170
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675327
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676537
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675043
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676372
tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111586778
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675670
1-ethyl-3-(5-methoxypentyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111674831
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675702
1-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111676301
1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111585360
ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516193

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111676295) is 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCC1CCCN1C.I.
What is the InChIKey of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is NQWOLOVAACILGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O.HI/c1-5-14(6-2)17-11-16(24-22-17)13-21-18(19-7-3)20-12-15-9-8-10-23(15)4;/h11,14-15H,5-10,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 463.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111676295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).