N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C22H36IN3O2 — CID 111145787

IUPACN-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCCC(C)C1.I
InChIInChI=1S/C22H35N3O2.HI/c1-4-23-21(25-13-5-6-18(2)16-25)24-17-22(11-14-27-15-12-22)19-7-9-20(26-3)10-8-19;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H
InChIKeyVWARNYJNXAYLQC-UHFFFAOYSA-N
MW501.45 g/mol
LogP4.06
Rot. Bonds5

About N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111145787) has the molecular formula C22H36IN3O2 and a molecular weight of 501.45 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111145787
Molecular FormulaC22H36IN3O2
Molecular Weight501.45 g/mol
Exact Mass501.19
IUPAC NameN-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCCC(C)C1.I
InChIInChI=1S/C22H35N3O2.HI/c1-4-23-21(25-13-5-6-18(2)16-25)24-17-22(11-14-27-15-12-22)19-7-9-20(26-3)10-8-19;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H
InChIKeyVWARNYJNXAYLQC-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-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144227
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742132
ethyl 1-[N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157518
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488552
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453245
N-ethyl-N'-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119999858
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145525
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
ethyl 1-[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993089

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111145787) is N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)N1CCCC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is VWARNYJNXAYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.HI/c1-4-23-21(25-13-5-6-18(2)16-25)24-17-22(11-14-27-15-12-22)19-7-9-20(26-3)10-8-19;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-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-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111145787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).