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

C20H27IN4O3 — CID 109426729

IUPACN-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(23-15-19(25)22-14-18-8-5-13-26-18)24-11-9-17(10-12-24)27-16-6-3-2-4-7-16;/h2-8,13,17H,9-12,14-15H2,1H3,(H,21,23)(H,22,25);1H
InChIKeyQUQJAILRBCOPTO-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.63
Rot. Bonds6

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

N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (PubChem CID 109426729) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
PubChem CID109426729
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC NameN-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCc1ccco1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(23-15-19(25)22-14-18-8-5-13-26-18)24-11-9-17(10-12-24)27-16-6-3-2-4-7-16;/h2-8,13,17H,9-12,14-15H2,1H3,(H,21,23)(H,22,25);1H
InChIKeyQUQJAILRBCOPTO-UHFFFAOYSA-N
XLogP2.63
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.63
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

N-(furan-2-ylmethyl)-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111731392
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111143803
2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 109442875
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
N-(2,2-difluoroethyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426691
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427454
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-4-phenoxy-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426835
N'-methyl-4-phenoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427074
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427411

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide (CID 109426729) is N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCc1ccco1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
The InChIKey is QUQJAILRBCOPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-21-20(23-15-19(25)22-14-18-8-5-13-26-18)24-11-9-17(10-12-24)27-16-6-3-2-4-7-16;/h2-8,13,17H,9-12,14-15H2,1H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide?
N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 109426729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).