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

C15H24ClIN4O — CID 111768396

IUPAC2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\Cc1cccc(Cl)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-4-8-17-15(19-11-14(21)20(2)3)18-10-12-6-5-7-13(16)9-12;/h5-7,9H,4,8,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyNDYUASFZKRHGGD-UHFFFAOYSA-N
MW438.74 g/mol
LogP2.49
Rot. Bonds6

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

2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111768396) has the molecular formula C15H24ClIN4O and a molecular weight of 438.74 g/mol. Its IUPAC name is 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111768396
Molecular FormulaC15H24ClIN4O
Molecular Weight438.74 g/mol
Exact Mass438.07
IUPAC Name2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\Cc1cccc(Cl)c1)NCC(=O)N(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-4-8-17-15(19-11-14(21)20(2)3)18-10-12-6-5-7-13(16)9-12;/h5-7,9H,4,8,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyNDYUASFZKRHGGD-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 52.49
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-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N'-[(4-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111766187
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768338
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111365800
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
CID 111177130
2-[[N-butyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365177
2-[[N'-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111899792
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
N,N-dimethyl-2-[[N-propyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777848

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111768396) is 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/C(=N\Cc1cccc(Cl)c1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NDYUASFZKRHGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.HI/c1-4-8-17-15(19-11-14(21)20(2)3)18-10-12-6-5-7-13(16)9-12;/h5-7,9H,4,8,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 438.74 g/mol, XLogP of 2.49, 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-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111768396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).