3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

C20H31IN4O — CID 109414472

IUPAC3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O.HI/c1-16(2)23-19(25)9-12-22-20(21-3)24-13-10-18(11-14-24)15-17-7-5-4-6-8-17;/h4-8,15-16H,9-14H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyGVUSHCJLXGIFSV-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.27
Rot. Bonds5

About 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide

3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 109414472) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID109414472
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)NC(C)C)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O.HI/c1-16(2)23-19(25)9-12-22-20(21-3)24-13-10-18(11-14-24)15-17-7-5-4-6-8-17;/h4-8,15-16H,9-14H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyGVUSHCJLXGIFSV-UHFFFAOYSA-N
XLogP3.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109414496
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109414683
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843
4-benzylidene-N-(3-methoxypropyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415037
4-benzylidene-N-(2-ethoxyethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415315
4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109414678
4-benzylidene-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415041
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109415014
3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111210468

Frequently Asked Questions

What is the IUPAC name of 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 109414472) is 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is C/N=C(\NCCC(=O)NC(C)C)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is GVUSHCJLXGIFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-16(2)23-19(25)9-12-22-20(21-3)24-13-10-18(11-14-24)15-17-7-5-4-6-8-17;/h4-8,15-16H,9-14H2,1-3H3,(H,21,22)(H,23,25);1H.
What are the key properties of 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 109414472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).