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

C18H28ClIN4O — CID 111174553

IUPAC2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C18H27ClN4O.HI/c1-2-20-18(21-12-14-8-6-7-11-16(14)19)22-13-17(24)23-15-9-4-3-5-10-15;/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZNESEECOQUEJKL-UHFFFAOYSA-N
MW478.81 g/mol
LogP3.46
Rot. Bonds6

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

2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 111174553) has the molecular formula C18H28ClIN4O and a molecular weight of 478.81 g/mol. Its IUPAC name is 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID111174553
Molecular FormulaC18H28ClIN4O
Molecular Weight478.81 g/mol
Exact Mass478.10
IUPAC Name2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C18H27ClN4O.HI/c1-2-20-18(21-12-14-8-6-7-11-16(14)19)22-13-17(24)23-15-9-4-3-5-10-15;/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyZNESEECOQUEJKL-UHFFFAOYSA-N
XLogP3.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.46
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

3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-cyclohexylacetamide
CID 110953344
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
CID 111131304
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
N-cyclohexyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902270
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110959406
N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111846978
N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
2-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 4788216

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (CID 111174553) is 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC(=O)NC1CCCCC1.I.
What is the InChIKey of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is ZNESEECOQUEJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O.HI/c1-2-20-18(21-12-14-8-6-7-11-16(14)19)22-13-17(24)23-15-9-4-3-5-10-15;/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 478.81 g/mol, XLogP of 3.46, 6 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-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 111174553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).