methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate

C13H27N3O2 — CID 110965081

IUPACmethyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-6-14-12(16-13(2,3)4)15-10-8-7-9-11(17)18-5/h6-10H2,1-5H3,(H2,14,15,16)
InChIKeyVNTWWQDLWZWQMQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.68
Rot. Bonds6

About methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate

methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate (PubChem CID 110965081) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
PubChem CID110965081
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC(C)(C)C
InChIInChI=1S/C13H27N3O2/c1-6-14-12(16-13(2,3)4)15-10-8-7-9-11(17)18-5/h6-10H2,1-5H3,(H2,14,15,16)
InChIKeyVNTWWQDLWZWQMQ-UHFFFAOYSA-N
XLogP1.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.68
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'}

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Related Compounds

methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 5-[[ethylamino-(prop-2-ynylamino)methylidene]amino]pentanoate
CID 136922065
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
methyl 6-[[ethylamino-(prop-2-ynylamino)methylidene]amino]hexanoate;hydroiodide
CID 136921872
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
methyl 5-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]pentanoate
CID 111234359
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
methyl 5-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]pentanoate
CID 111203144
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate (CID 110965081) is methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NC(C)(C)C.
What is the InChIKey of methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate?
The InChIKey is VNTWWQDLWZWQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-14-12(16-13(2,3)4)15-10-8-7-9-11(17)18-5/h6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate?
methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate has a molecular weight of 257.38 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(tert-butylamino)-(ethylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 110965081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).