3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C22H37ClIN5O2 — CID 111942298

IUPAC3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1Cl)N1CCOCC1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C22H36ClN5O2.HI/c1-4-24-22(25-12-11-21(29)27(5-2)6-3)26-17-20(28-13-15-30-16-14-28)18-9-7-8-10-19(18)23;/h7-10,20H,4-6,11-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyYXBUFPFBJFUASW-UHFFFAOYSA-N
MW565.93 g/mol
LogP3.14
Rot. Bonds10

About 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111942298) has the molecular formula C22H37ClIN5O2 and a molecular weight of 565.93 g/mol. Its IUPAC name is 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111942298
Molecular FormulaC22H37ClIN5O2
Molecular Weight565.93 g/mol
Exact Mass565.17
IUPAC Name3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1Cl)N1CCOCC1)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C22H36ClN5O2.HI/c1-4-24-22(25-12-11-21(29)27(5-2)6-3)26-17-20(28-13-15-30-16-14-28)18-9-7-8-10-19(18)23;/h7-10,20H,4-6,11-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyYXBUFPFBJFUASW-UHFFFAOYSA-N
XLogP3.14
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.93
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009387
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146850
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963557
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111870731
2-[[[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364201
N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111011559
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111323980
N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
CID 111292145
methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142
2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111934875

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111942298) is 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\CC(c1ccccc1Cl)N1CCOCC1)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is YXBUFPFBJFUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN5O2.HI/c1-4-24-22(25-12-11-21(29)27(5-2)6-3)26-17-20(28-13-15-30-16-14-28)18-9-7-8-10-19(18)23;/h7-10,20H,4-6,11-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 565.93 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111942298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).