2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C14H21Cl2IN4O — CID 111198375

IUPAC2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(=O)N(C)C.I
InChIInChI=1S/C14H20Cl2N4O.HI/c1-4-17-14(19-9-13(21)20(2)3)18-8-10-5-6-11(15)7-12(10)16;/h5-7H,4,8-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyLQERUCHBULTTFL-UHFFFAOYSA-N
MW459.16 g/mol
LogP2.75
Rot. Bonds5

About 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111198375) has the molecular formula C14H21Cl2IN4O and a molecular weight of 459.16 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111198375
Molecular FormulaC14H21Cl2IN4O
Molecular Weight459.16 g/mol
Exact Mass458.01
IUPAC Name2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(=O)N(C)C.I
InChIInChI=1S/C14H20Cl2N4O.HI/c1-4-17-14(19-9-13(21)20(2)3)18-8-10-5-6-11(15)7-12(10)16;/h5-7H,4,8-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyLQERUCHBULTTFL-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.16
LogP ≤ 52.75
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-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967078
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111198071
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365839
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768396
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111197712

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111198375) is 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LQERUCHBULTTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O.HI/c1-4-17-14(19-9-13(21)20(2)3)18-8-10-5-6-11(15)7-12(10)16;/h5-7H,4,8-9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 459.16 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111198375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).