2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H29IN4O — CID 111357395

IUPAC2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N4O.HI/c1-26(2)21(27)16-24-22(23-15-17-8-4-3-5-9-17)25-20-13-12-18-10-6-7-11-19(18)14-20;/h3-11,20H,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyGJBHSMCTMWGFBK-UHFFFAOYSA-N
MW492.41 g/mol
LogP2.99
Rot. Bonds5

About 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111357395) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111357395
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N4O.HI/c1-26(2)21(27)16-24-22(23-15-17-8-4-3-5-9-17)25-20-13-12-18-10-6-7-11-19(18)14-20;/h3-11,20H,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyGJBHSMCTMWGFBK-UHFFFAOYSA-N
XLogP2.99
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 52.99
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

N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111494211
2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906782
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907628
N,N-dimethyl-2-[[N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide
CID 110035725
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[N'-benzyl-N-(1-benzylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110954255
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-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-(1-propanoylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047479
2-[[[2-(4-fluorophenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906820

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111357395) is 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NC1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GJBHSMCTMWGFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-26(2)21(27)16-24-22(23-15-17-8-4-3-5-9-17)25-20-13-12-18-10-6-7-11-19(18)14-20;/h3-11,20H,12-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111357395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).