N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C21H28IN5O2 — CID 109427802

IUPACN-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H27N5O2.HI/c1-22-21(25-13-12-24-20(27)17-6-5-11-23-16-17)26-14-9-19(10-15-26)28-18-7-3-2-4-8-18;/h2-8,11,16,19H,9-10,12-15H2,1H3,(H,22,25)(H,24,27);1H
InChIKeyYVNNPXBVFJFNKN-UHFFFAOYSA-N
MW509.39 g/mol
LogP2.55
Rot. Bonds6

About N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 109427802) has the molecular formula C21H28IN5O2 and a molecular weight of 509.39 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID109427802
Molecular FormulaC21H28IN5O2
Molecular Weight509.39 g/mol
Exact Mass509.13
IUPAC NameN-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H27N5O2.HI/c1-22-21(25-13-12-24-20(27)17-6-5-11-23-16-17)26-14-9-19(10-15-26)28-18-7-3-2-4-8-18;/h2-8,11,16,19H,9-10,12-15H2,1H3,(H,22,25)(H,24,27);1H
InChIKeyYVNNPXBVFJFNKN-UHFFFAOYSA-N
XLogP2.55
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide with MolForge

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Related Compounds

3-fluoro-4-methyl-N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109426327
N-(3-fluoropropyl)-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425403
N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111146016
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426731
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425491
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
N-[2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111263791
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109426732
N'-methyl-N-(2-methylsulfonylethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109425492
N-[3-(dimethylamino)propyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide
CID 109427771
N'-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)piperidine-1-carboximidamide
CID 109428079
N'-methyl-N-(4-methylpentyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426779

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 109427802) is N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccnc1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is YVNNPXBVFJFNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.HI/c1-22-21(25-13-12-24-20(27)17-6-5-11-23-16-17)26-14-9-19(10-15-26)28-18-7-3-2-4-8-18;/h2-8,11,16,19H,9-10,12-15H2,1H3,(H,22,25)(H,24,27);1H.
What are the key properties of N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 109427802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).