N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

C22H36IN3O2 — CID 111145525

IUPACN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOc1ccc(C2(CN/C(=N/C)N3CCCC(C)C3)CCOCC2)cc1.I
InChIInChI=1S/C22H35N3O2.HI/c1-4-27-20-9-7-19(8-10-20)22(11-14-26-15-12-22)17-24-21(23-3)25-13-5-6-18(2)16-25;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H
InChIKeyKWGMBKCMUMRDOY-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.06
Rot. Bonds5

About N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111145525) has the molecular formula C22H36IN3O2 and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111145525
Molecular FormulaC22H36IN3O2
Molecular Weight501.45 g/mol
Exact Mass501.19
IUPAC NameN-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCOc1ccc(C2(CN/C(=N/C)N3CCCC(C)C3)CCOCC2)cc1.I
InChIInChI=1S/C22H35N3O2.HI/c1-4-27-20-9-7-19(8-10-20)22(11-14-26-15-12-22)17-24-21(23-3)25-13-5-6-18(2)16-25;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H
InChIKeyKWGMBKCMUMRDOY-UHFFFAOYSA-N
XLogP4.06
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 54.06
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741537
ethyl 1-[N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157195
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734554
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442602
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
(2R,6R)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 97333276
N',3-dimethyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510801
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111145525) is N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is CCOc1ccc(C2(CN/C(=N/C)N3CCCC(C)C3)CCOCC2)cc1.I.
What is the InChIKey of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is KWGMBKCMUMRDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.HI/c1-4-27-20-9-7-19(8-10-20)22(11-14-26-15-12-22)17-24-21(23-3)25-13-5-6-18(2)16-25;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 501.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111145525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).