2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

C15H24ClIN4O — CID 111175574

IUPAC2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N/Cc1ccccc1Cl)NCC.I
InChIInChI=1S/C15H23ClN4O.HI/c1-3-9-18-14(21)11-20-15(17-4-2)19-10-12-7-5-6-8-13(12)16;/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyGGNTUIRXFMCCPN-UHFFFAOYSA-N
MW438.74 g/mol
LogP2.54
Rot. Bonds7

About 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide

2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (PubChem CID 111175574) has the molecular formula C15H24ClIN4O and a molecular weight of 438.74 g/mol. Its IUPAC name is 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
PubChem CID111175574
Molecular FormulaC15H24ClIN4O
Molecular Weight438.74 g/mol
Exact Mass438.07
IUPAC Name2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)CN/C(=N/Cc1ccccc1Cl)NCC.I
InChIInChI=1S/C15H23ClN4O.HI/c1-3-9-18-14(21)11-20-15(17-4-2)19-10-12-7-5-6-8-13(12)16;/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyGGNTUIRXFMCCPN-UHFFFAOYSA-N
XLogP2.54
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 52.54
H-Bond Donors ≤ 53
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-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111174553
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
CID 111177130
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111635919
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111174751
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111265338

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide (CID 111175574) is 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)CN/C(=N/Cc1ccccc1Cl)NCC.I.
What is the InChIKey of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
The InChIKey is GGNTUIRXFMCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.HI/c1-3-9-18-14(21)11-20-15(17-4-2)19-10-12-7-5-6-8-13(12)16;/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide?
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide has a molecular weight of 438.74 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111175574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).