N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C24H38IN3O2 — CID 119160801

IUPACN-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C24H37N3O2.HI/c1-3-25-23(27-13-10-24(18-27)11-15-28-16-12-24)26-17-21-5-4-14-29-22(21)20-8-6-19(2)7-9-20;/h6-9,21-22H,3-5,10-18H2,1-2H3,(H,25,26);1H
InChIKeyJFANRMGODHBEFS-UHFFFAOYSA-N
MW527.49 g/mol
LogP4.55
Rot. Bonds4

About N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 119160801) has the molecular formula C24H38IN3O2 and a molecular weight of 527.49 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID119160801
Molecular FormulaC24H38IN3O2
Molecular Weight527.49 g/mol
Exact Mass527.20
IUPAC NameN-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)N1CCC2(CCOCC2)C1.I
InChIInChI=1S/C24H37N3O2.HI/c1-3-25-23(27-13-10-24(18-27)11-15-28-16-12-24)26-17-21-5-4-14-29-22(21)20-8-6-19(2)7-9-20;/h6-9,21-22H,3-5,10-18H2,1-2H3,(H,25,26);1H
InChIKeyJFANRMGODHBEFS-UHFFFAOYSA-N
XLogP4.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
3-ethyl-1,1-dimethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620530
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
CID 111815582
N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733132
N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485610
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166486
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478581
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111791581
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619977

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 119160801) is N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)N1CCC2(CCOCC2)C1.I.
What is the InChIKey of N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is JFANRMGODHBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2.HI/c1-3-25-23(27-13-10-24(18-27)11-15-28-16-12-24)26-17-21-5-4-14-29-22(21)20-8-6-19(2)7-9-20;/h6-9,21-22H,3-5,10-18H2,1-2H3,(H,25,26);1H.
What are the key properties of N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 527.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119160801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).