4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide

C23H37IN4O4 — CID 109449368

IUPAC4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H36N4O4.HI/c1-24-23(26-13-12-25-22(28)18-6-8-19(29-2)9-7-18)27-14-10-20(11-15-27)31-17-21-5-3-4-16-30-21;/h6-9,20-21H,3-5,10-17H2,1-2H3,(H,24,26)(H,25,28);1H
InChIKeyZAEULNJYSXGCFA-UHFFFAOYSA-N
MW560.48 g/mol
LogP2.67
Rot. Bonds8

About 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide

4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109449368) has the molecular formula C23H37IN4O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID109449368
Molecular FormulaC23H37IN4O4
Molecular Weight560.48 g/mol
Exact Mass560.19
IUPAC Name4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H36N4O4.HI/c1-24-23(26-13-12-25-22(28)18-6-8-19(29-2)9-7-18)27-14-10-20(11-15-27)31-17-21-5-3-4-16-30-21;/h6-9,20-21H,3-5,10-17H2,1-2H3,(H,24,26)(H,25,28);1H
InChIKeyZAEULNJYSXGCFA-UHFFFAOYSA-N
XLogP2.67
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 52.67
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

N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447895
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448362
tert-butyl N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109449672
N'-methyl-4-(oxan-2-ylmethoxy)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109449352
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide
CID 109449779
N-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446777
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447188
N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447975
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N'-methyl-4-(oxan-2-ylmethoxy)-N-(2-phenoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 109447736
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448903

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109449368) is 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccc(OC)cc1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ZAEULNJYSXGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4.HI/c1-24-23(26-13-12-25-22(28)18-6-8-19(29-2)9-7-18)27-14-10-20(11-15-27)31-17-21-5-3-4-16-30-21;/h6-9,20-21H,3-5,10-17H2,1-2H3,(H,24,26)(H,25,28);1H.
What are the key properties of 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide?
4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109449368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).