ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate

C14H29N3O2 — CID 111072905

IUPACethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
SMILESCCOC(=O)CCCCCC/N=C(\N)NC(C)(C)C
InChIInChI=1S/C14H29N3O2/c1-5-19-12(18)10-8-6-7-9-11-16-13(15)17-14(2,3)4/h5-11H2,1-4H3,(H3,15,16,17)
InChIKeyUVJQNFRFGFWNJA-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.20
Rot. Bonds8

About ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate

ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate (PubChem CID 111072905) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
PubChem CID111072905
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nameethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
SMILESCCOC(=O)CCCCCC/N=C(\N)NC(C)(C)C
InChIInChI=1S/C14H29N3O2/c1-5-19-12(18)10-8-6-7-9-11-16-13(15)17-14(2,3)4/h5-11H2,1-4H3,(H3,15,16,17)
InChIKeyUVJQNFRFGFWNJA-UHFFFAOYSA-N
XLogP2.20
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.20
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 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
methyl 6-[[amino-(tert-butylamino)methylidene]amino]hexanoate;hydroiodide
CID 111029119
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
diethyl icosanedioate
CID 5058538
ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111072909
ethyl 6-nitrosohexanoate
CID 123851360
diethyl hexanedioate
CID 160747628
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
CID 83034898
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
sodium;diethyl decanedioate;hydride
CID 173076435
1-tert-butyl-2-[7-(dimethylamino)heptyl]guanidine;hydroiodide
CID 111084886

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
The IUPAC name of ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate (CID 111072905) is ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
The canonical SMILES for ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate is CCOC(=O)CCCCCC/N=C(\N)NC(C)(C)C.
What is the InChIKey of ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
The InChIKey is UVJQNFRFGFWNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-5-19-12(18)10-8-6-7-9-11-16-13(15)17-14(2,3)4/h5-11H2,1-4H3,(H3,15,16,17).
What are the key properties of ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate?
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate has a molecular weight of 271.40 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate is sourced from PubChem (CID 111072905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).