N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

C23H32IN3O4 — CID 109426835

IUPACN'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H31N3O4.HI/c1-24-23(25-16-17-10-11-20(27-2)22(29-4)21(17)28-3)26-14-12-19(13-15-26)30-18-8-6-5-7-9-18;/h5-11,19H,12-16H2,1-4H3,(H,24,25);1H
InChIKeyAXEUJFRZYNXKRJ-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.95
Rot. Bonds7

About N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109426835) has the molecular formula C23H32IN3O4 and a molecular weight of 541.43 g/mol. Its IUPAC name is N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109426835
Molecular FormulaC23H32IN3O4
Molecular Weight541.43 g/mol
Exact Mass541.14
IUPAC NameN'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H31N3O4.HI/c1-24-23(25-16-17-10-11-20(27-2)22(29-4)21(17)28-3)26-14-12-19(13-15-26)30-18-8-6-5-7-9-18;/h5-11,19H,12-16H2,1-4H3,(H,24,25);1H
InChIKeyAXEUJFRZYNXKRJ-UHFFFAOYSA-N
XLogP3.95
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774
N'-methyl-3-pentan-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111743806
N-[2-[(2-methoxyphenyl)methoxy]ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426639
ethyl 1-[N'-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157750
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N-(2-methoxy-2-methylpropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425451
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425927
N'-methyl-4-pyrimidin-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111207128
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109426835) is N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1OC)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is AXEUJFRZYNXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.HI/c1-24-23(25-16-17-10-11-20(27-2)22(29-4)21(17)28-3)26-14-12-19(13-15-26)30-18-8-6-5-7-9-18;/h5-11,19H,12-16H2,1-4H3,(H,24,25);1H.
What are the key properties of N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).