2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C22H29IN4O3 — CID 109425843

IUPAC2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H28N4O3.HI/c1-24-22(25-15-17-6-5-9-20(14-17)28-16-21(23)27)26-12-10-19(11-13-26)29-18-7-3-2-4-8-18;/h2-9,14,19H,10-13,15-16H2,1H3,(H2,23,27)(H,24,25);1H
InChIKeyXBFFWWAZVKOUMI-UHFFFAOYSA-N
MW524.40 g/mol
LogP2.79
Rot. Bonds7

About 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 109425843) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID109425843
Molecular FormulaC22H29IN4O3
Molecular Weight524.40 g/mol
Exact Mass524.13
IUPAC Name2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C22H28N4O3.HI/c1-24-22(25-15-17-6-5-9-20(14-17)28-16-21(23)27)26-12-10-19(11-13-26)29-18-7-3-2-4-8-18;/h2-9,14,19H,10-13,15-16H2,1H3,(H2,23,27)(H,24,25);1H
InChIKeyXBFFWWAZVKOUMI-UHFFFAOYSA-N
XLogP2.79
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111992470
2-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
2-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide
CID 111984309
N'-methyl-4-phenoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427358
2-[3-[[[N-methyl-C-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985214
ethyl 1-[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155307
2-[3-[[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109480134
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427373
N-[(3-methoxy-5-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427010
N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109425628
N-[(4-methoxy-3-methylphenyl)methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426774

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 109425843) is 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is XBFFWWAZVKOUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c1-24-22(25-15-17-6-5-9-20(14-17)28-16-21(23)27)26-12-10-19(11-13-26)29-18-7-3-2-4-8-18;/h2-9,14,19H,10-13,15-16H2,1H3,(H2,23,27)(H,24,25);1H.
What are the key properties of 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109425843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).