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

C19H29IN4O — CID 109414496

IUPAC2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C19H28N4O.HI/c1-3-11-21-18(24)15-22-19(20-2)23-12-9-17(10-13-23)14-16-7-5-4-6-8-16;/h4-8,14H,3,9-13,15H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyHFEYOYWTCMYLJW-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.89
Rot. Bonds5

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

2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 109414496) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID109414496
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N\C)N1CCC(=Cc2ccccc2)CC1.I
InChIInChI=1S/C19H28N4O.HI/c1-3-11-21-18(24)15-22-19(20-2)23-12-9-17(10-13-23)14-16-7-5-4-6-8-16;/h4-8,14H,3,9-13,15H2,1-2H3,(H,20,22)(H,21,24);1H
InChIKeyHFEYOYWTCMYLJW-UHFFFAOYSA-N
XLogP2.89
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.89
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

2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109414683
4-benzylidene-N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 109415055
3-[[(4-benzylidenepiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propylpropanamide;hydroiodide
CID 109414572
3-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109414472
N-[2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 109414731
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
4-benzylidene-N-(2-ethoxyethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415315
4-[[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109414541
4-benzylidene-N-(3-methoxypropyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415037
4-benzylidene-N-(2,2-difluoroethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414843
4-benzylidene-N-(furan-2-ylmethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109414514
4-benzylidene-N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109414678

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide (CID 109414496) is 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N\C)N1CCC(=Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is HFEYOYWTCMYLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-3-11-21-18(24)15-22-19(20-2)23-12-9-17(10-13-23)14-16-7-5-4-6-8-16;/h4-8,14H,3,9-13,15H2,1-2H3,(H,20,22)(H,21,24);1H.
What are the key properties of 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 109414496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).