2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H31IN4O — CID 111364252

IUPAC2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H30N4O.HI/c1-22(2,19-13-9-6-10-14-19)17-25-21(24-16-20(27)26(3)4)23-15-18-11-7-5-8-12-18;/h5-14H,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyRHIGBFDPJSEPEQ-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.41
Rot. Bonds7

About 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364252) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364252
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1)NCC(C)(C)c1ccccc1.I
InChIInChI=1S/C22H30N4O.HI/c1-22(2,19-13-9-6-10-14-19)17-25-21(24-16-20(27)26(3)4)23-15-18-11-7-5-8-12-18;/h5-14H,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyRHIGBFDPJSEPEQ-UHFFFAOYSA-N
XLogP3.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.41
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-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide;hydroiodide
CID 110966559
2-[(N'-benzyl-N-tert-butylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110966560
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N-ethyl-N'-[(4-phenoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363870
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
1-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571058
2-[(N'-benzyl-N-cyclopent-3-en-1-ylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 110047174
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N'-benzyl-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035811
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364252) is 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccccc1)NCC(C)(C)c1ccccc1.I.
What is the InChIKey of 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RHIGBFDPJSEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-22(2,19-13-9-6-10-14-19)17-25-21(24-16-20(27)26(3)4)23-15-18-11-7-5-8-12-18;/h5-14H,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-benzyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).