ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate

C15H27N3O2 — CID 136921989

IUPACethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
SMILESC#CCN/C(=N/CCCCCCC(=O)OCC)NCC
InChIInChI=1S/C15H27N3O2/c1-4-12-17-15(16-5-2)18-13-10-8-7-9-11-14(19)20-6-3/h1H,5-13H2,2-3H3,(H2,16,17,18)
InChIKeyGFCFJICQKWNGSX-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.69
Rot. Bonds10

About ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate

ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate (PubChem CID 136921989) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
PubChem CID136921989
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
SMILESC#CCN/C(=N/CCCCCCC(=O)OCC)NCC
InChIInChI=1S/C15H27N3O2/c1-4-12-17-15(16-5-2)18-13-10-8-7-9-11-14(19)20-6-3/h1H,5-13H2,2-3H3,(H2,16,17,18)
InChIKeyGFCFJICQKWNGSX-UHFFFAOYSA-N
XLogP1.69
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.69
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
CID 136921872
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
ethyl 7-[[(cyclopentylamino)-(ethylamino)methylidene]amino]heptanoate
CID 110992531
ethyl 7-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]heptanoate;hydroiodide
CID 111234736
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
CID 111651022
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111651021
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111204189
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate (CID 136921989) is ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate is C#CCN/C(=N/CCCCCCC(=O)OCC)NCC.
What is the InChIKey of ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate?
The InChIKey is GFCFJICQKWNGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-12-17-15(16-5-2)18-13-10-8-7-9-11-14(19)20-6-3/h1H,5-13H2,2-3H3,(H2,16,17,18).
What are the key properties of ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate?
ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate has a molecular weight of 281.40 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 136921989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).