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

C19H40N4O3 — CID 111651022

IUPACethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NCCN(C)CCCOC
InChIInChI=1S/C19H40N4O3/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)
InChIKeyHJCPTLPJELTIGE-UHFFFAOYSA-N
MW372.55 g/mol
LogP2.02
Rot. Bonds16

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

ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate (PubChem CID 111651022) has the molecular formula C19H40N4O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
PubChem CID111651022
Molecular FormulaC19H40N4O3
Molecular Weight372.55 g/mol
Exact Mass372.31
IUPAC Nameethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
SMILESCCN/C(=N\CCCCCCC(=O)OCC)NCCN(C)CCCOC
InChIInChI=1S/C19H40N4O3/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)
InChIKeyHJCPTLPJELTIGE-UHFFFAOYSA-N
XLogP2.02
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 52.02
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'}

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Related Compounds

ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111651021
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
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
N-ethyl-2-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111651521
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651076
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651576
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
ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
CID 136921989
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111651513
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(5-methylhexyl)guanidine;hydroiodide
CID 111579894

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate (CID 111651022) is ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate is CCN/C(=N\CCCCCCC(=O)OCC)NCCN(C)CCCOC.
What is the InChIKey of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate?
The InChIKey is HJCPTLPJELTIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O3/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).
What are the key properties of ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate?
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate has a molecular weight of 372.55 g/mol, XLogP of 2.02, 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 is sourced from PubChem (CID 111651022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).