methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate

C12H21N3O2 — CID 136922065

IUPACmethyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
SMILESC#CCN/C(=N/CCCCC(=O)OC)NCC
InChIInChI=1S/C12H21N3O2/c1-4-9-14-12(13-5-2)15-10-7-6-8-11(16)17-3/h1H,5-10H2,2-3H3,(H2,13,14,15)
InChIKeyMZNLUZXUDULXNR-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.52
Rot. Bonds7

About methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate

methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate (PubChem CID 136922065) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
PubChem CID136922065
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
SMILESC#CCN/C(=N/CCCCC(=O)OC)NCC
InChIInChI=1S/C12H21N3O2/c1-4-9-14-12(13-5-2)15-10-7-6-8-11(16)17-3/h1H,5-10H2,2-3H3,(H2,13,14,15)
InChIKeyMZNLUZXUDULXNR-UHFFFAOYSA-N
XLogP0.52
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.52
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
ethyl 7-[[ethylamino-(prop-2-ynylamino)methylidene]amino]heptanoate
CID 136921989
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
CID 110965081
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
methyl 5-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]pentanoate
CID 111173701
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate (CID 136922065) is methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate is C#CCN/C(=N/CCCCC(=O)OC)NCC.
What is the InChIKey of methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate?
The InChIKey is MZNLUZXUDULXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-9-14-12(13-5-2)15-10-7-6-8-11(16)17-3/h1H,5-10H2,2-3H3,(H2,13,14,15).
What are the key properties of methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate?
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate has a molecular weight of 239.32 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 136922065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).