2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C16H26ClIN4O — CID 111768338

IUPAC2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)CN/C(=N\Cc1cccc(Cl)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H25ClN4O.HI/c1-12(2)9-18-16(20-11-15(22)21(3)4)19-10-13-6-5-7-14(17)8-13;/h5-8,12H,9-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyOFYFTZSOPDKXDJ-UHFFFAOYSA-N
MW452.77 g/mol
LogP2.74
Rot. Bonds6

About 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111768338) has the molecular formula C16H26ClIN4O and a molecular weight of 452.77 g/mol. Its IUPAC name is 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111768338
Molecular FormulaC16H26ClIN4O
Molecular Weight452.77 g/mol
Exact Mass452.08
IUPAC Name2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(C)CN/C(=N\Cc1cccc(Cl)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H25ClN4O.HI/c1-12(2)9-18-16(20-11-15(22)21(3)4)19-10-13-6-5-7-14(17)8-13;/h5-8,12H,9-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyOFYFTZSOPDKXDJ-UHFFFAOYSA-N
XLogP2.74
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 52.74
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'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111176434
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768396
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
2-[[N'-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111899792
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777465
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777514
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111768338) is 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC(C)CN/C(=N\Cc1cccc(Cl)c1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is OFYFTZSOPDKXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O.HI/c1-12(2)9-18-16(20-11-15(22)21(3)4)19-10-13-6-5-7-14(17)8-13;/h5-8,12H,9-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 452.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111768338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).