ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide

C19H41IN4O3 — CID 111651021

IUPACethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NCCN(C)CCCOC.I
InChIInChI=1S/C19H40N4O3.HI/c1-5-20-19(22-14-16-23(3)15-11-17-25-4)21-13-10-8-7-9-12-18(24)26-6-2;/h5-17H2,1-4H3,(H2,20,21,22);1H
InChIKeyNYBIXHGHNOFXGH-UHFFFAOYSA-N
MW500.47 g/mol
LogP2.64
Rot. Bonds16

About ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide

ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide (PubChem CID 111651021) has the molecular formula C19H41IN4O3 and a molecular weight of 500.47 g/mol. Its IUPAC name is ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
PubChem CID111651021
Molecular FormulaC19H41IN4O3
Molecular Weight500.47 g/mol
Exact Mass500.22
IUPAC Nameethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NCCN(C)CCCOC.I
InChIInChI=1S/C19H40N4O3.HI/c1-5-20-19(22-14-16-23(3)15-11-17-25-4)21-13-10-8-7-9-12-18(24)26-6-2;/h5-17H2,1-4H3,(H2,20,21,22);1H
InChIKeyNYBIXHGHNOFXGH-UHFFFAOYSA-N
XLogP2.64
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
CID 111651022
ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111651816
2-(4-ethoxybutyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652936
N-ethyl-2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111651521
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651576
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651076
2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111652856
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(5-methylhexyl)guanidine;hydroiodide
CID 111579894
tert-butyl 7-[[ethylamino-(2-methoxyethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111825927
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651513

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide (CID 111651021) is ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide is CCN/C(=N\CCCCCCC(=O)OCC)NCCN(C)CCCOC.I.
What is the InChIKey of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide?
The InChIKey is NYBIXHGHNOFXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O3.HI/c1-5-20-19(22-14-16-23(3)15-11-17-25-4)21-13-10-8-7-9-12-18(24)26-6-2;/h5-17H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide?
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 2.64, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111651021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).