ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide

C17H27ClIN3O2 — CID 111197049

IUPACethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C17H26ClN3O2.HI/c1-3-19-17(20-12-5-6-16(22)23-4-2)21-13-11-14-7-9-15(18)10-8-14;/h7-10H,3-6,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyZZYKOWKQRHOVSK-UHFFFAOYSA-N
MW467.78 g/mol
LogP3.40
Rot. Bonds9

About ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide

ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 111197049) has the molecular formula C17H27ClIN3O2 and a molecular weight of 467.78 g/mol. Its IUPAC name is ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID111197049
Molecular FormulaC17H27ClIN3O2
Molecular Weight467.78 g/mol
Exact Mass467.08
IUPAC Nameethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C17H26ClN3O2.HI/c1-3-19-17(20-12-5-6-16(22)23-4-2)21-13-11-14-7-9-15(18)10-8-14;/h7-10H,3-6,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyZZYKOWKQRHOVSK-UHFFFAOYSA-N
XLogP3.40
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
ethyl 4-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111356097
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111340530
ethyl 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]butanoate
CID 111563790
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
ethyl 3-[2-(4-chlorophenyl)ethylcarbamoylamino]propanoate
CID 108892013
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111196626
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide (CID 111197049) is ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OCC)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is ZZYKOWKQRHOVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2.HI/c1-3-19-17(20-12-5-6-16(22)23-4-2)21-13-11-14-7-9-15(18)10-8-14;/h7-10H,3-6,11-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 467.78 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111197049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).