N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide

C21H28IN5O — CID 111494211

IUPACN,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccn1)NC1CCc2ccccc2C1.I
InChIInChI=1S/C21H27N5O.HI/c1-26(2)20(27)15-24-21(23-14-19-9-5-6-12-22-19)25-18-11-10-16-7-3-4-8-17(16)13-18;/h3-9,12,18H,10-11,13-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyFJPRTLWNLGPLIJ-UHFFFAOYSA-N
MW493.39 g/mol
LogP2.38
Rot. Bonds5

About N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111494211) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111494211
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC NameN,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccn1)NC1CCc2ccccc2C1.I
InChIInChI=1S/C21H27N5O.HI/c1-26(2)20(27)15-24-21(23-14-19-9-5-6-12-22-19)25-18-11-10-16-7-3-4-8-17(16)13-18;/h3-9,12,18H,10-11,13-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyFJPRTLWNLGPLIJ-UHFFFAOYSA-N
XLogP2.38
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 52.38
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'-benzyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111357395
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-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111494117
N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 110039141
2-[[N'-benzyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039108
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906916
2-[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907662
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
2-[[[2-(4-fluorophenyl)ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906820
2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111494211) is N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccn1)NC1CCc2ccccc2C1.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is FJPRTLWNLGPLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-26(2)20(27)15-24-21(23-14-19-9-5-6-12-22-19)25-18-11-10-16-7-3-4-8-17(16)13-18;/h3-9,12,18H,10-11,13-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111494211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).