2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C24H34IN5O — CID 110954255

IUPAC2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H33N5O.HI/c1-28(2)23(30)18-26-24(25-17-20-9-5-3-6-10-20)27-22-13-15-29(16-14-22)19-21-11-7-4-8-12-21;/h3-12,22H,13-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyBESGRHPZIPVPBV-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.09
Rot. Bonds7

About 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110954255) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110954255
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC Name2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C24H33N5O.HI/c1-28(2)23(30)18-26-24(25-17-20-9-5-3-6-10-20)27-22-13-15-29(16-14-22)19-21-11-7-4-8-12-21;/h3-12,22H,13-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyBESGRHPZIPVPBV-UHFFFAOYSA-N
XLogP3.09
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-(1-benzylpiperidin-4-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111231946
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111359302
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111265455
2-[[N'-benzyl-N-(1-phenylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040270
2-[[N'-benzyl-N-(1-cyclopropylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038869
2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039692
2-[[N'-benzyl-N-(1-benzyl-2-methylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043146
2-[[N'-benzyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039108
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[N'-benzyl-N-(1-propanoylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047479
2-[[N'-benzyl-N-[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049671
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110954255) is 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BESGRHPZIPVPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-28(2)23(30)18-26-24(25-17-20-9-5-3-6-10-20)27-22-13-15-29(16-14-22)19-21-11-7-4-8-12-21;/h3-12,22H,13-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110954255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).