2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H38IN5O2 — CID 111779292

IUPAC2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H37N5O2.HI/c1-4-19-17(20-8-5-9-23-10-14-25-15-11-23)21-16-18(22(2)3)6-12-24-13-7-18;/h4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyABHSOBDNEQBHOP-UHFFFAOYSA-N
MW483.44 g/mol
LogP0.99
Rot. Bonds8

About 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111779292) has the molecular formula C18H38IN5O2 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111779292
Molecular FormulaC18H38IN5O2
Molecular Weight483.44 g/mol
Exact Mass483.21
IUPAC Name2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N(C)C)CCOCC1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H37N5O2.HI/c1-4-19-17(20-8-5-9-23-10-14-25-15-11-23)21-16-18(22(2)3)6-12-24-13-7-18;/h4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyABHSOBDNEQBHOP-UHFFFAOYSA-N
XLogP0.99
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(dimethylamino)-3-methylcyclohexyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110973059
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111780605
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111783846
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-[[[ethylamino-(4-morpholin-4-ylbutylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572316
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
2-[2-(diethylamino)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971690
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111779292) is 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(N(C)C)CCOCC1)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is ABHSOBDNEQBHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2.HI/c1-4-19-17(20-8-5-9-23-10-14-25-15-11-23)21-16-18(22(2)3)6-12-24-13-7-18;/h4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111779292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).