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

C18H30IN3O3 — CID 111340530

IUPACethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCc1ccccc1OC.I
InChIInChI=1S/C18H29N3O3.HI/c1-4-19-18(20-13-8-11-17(22)24-5-2)21-14-12-15-9-6-7-10-16(15)23-3;/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyALORJJFWMXTDKG-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.75
Rot. Bonds10

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

ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide (PubChem CID 111340530) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
PubChem CID111340530
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Nameethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCc1ccccc1OC.I
InChIInChI=1S/C18H29N3O3.HI/c1-4-19-18(20-13-8-11-17(22)24-5-2)21-14-12-15-9-6-7-10-16(15)23-3;/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyALORJJFWMXTDKG-UHFFFAOYSA-N
XLogP2.75
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111559062
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
ethyl 4-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111356097
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
1-amino-2-butyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 106262764
N-butan-2-yl-3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111338896
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339500
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide (CID 111340530) is ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OCC)NCCc1ccccc1OC.I.
What is the InChIKey of ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide?
The InChIKey is ALORJJFWMXTDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-4-19-18(20-13-8-11-17(22)24-5-2)21-14-12-15-9-6-7-10-16(15)23-3;/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111340530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).