butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate

C12H26N4O3 — CID 72796651

IUPACbutyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
SMILESCCCCOC(=O)C(N)CC/N=C(\N)NCCOC
InChIInChI=1S/C12H26N4O3/c1-3-4-8-19-11(17)10(13)5-6-15-12(14)16-7-9-18-2/h10H,3-9,13H2,1-2H3,(H3,14,15,16)
InChIKeyGBJNKKZERCARKH-UHFFFAOYSA-N
MW274.36 g/mol
LogP-0.40
Rot. Bonds10

About butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate

butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate (PubChem CID 72796651) has the molecular formula C12H26N4O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Namebutyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
PubChem CID72796651
Molecular FormulaC12H26N4O3
Molecular Weight274.36 g/mol
Exact Mass274.20
IUPAC Namebutyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
SMILESCCCCOC(=O)C(N)CC/N=C(\N)NCCOC
InChIInChI=1S/C12H26N4O3/c1-3-4-8-19-11(17)10(13)5-6-15-12(14)16-7-9-18-2/h10H,3-9,13H2,1-2H3,(H3,14,15,16)
InChIKeyGBJNKKZERCARKH-UHFFFAOYSA-N
XLogP-0.40
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
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

propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 73080289
(2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methylpentanamide
CID 11160923
(2-methoxyphenyl)methyl (2S)-2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 66999238
(2S)-2-amino-5-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methylsulfonylpentanamide
CID 122382582
hexyl 2-amino-4-methoxybutanoate
CID 62478651
2-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)guanidine
CID 110918294
2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine
CID 111542686
2-(2-ethylhexyl)-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110925196
2-amino-4-[[amino-(2-propan-2-yloxyethylamino)methylidene]amino]butanoic acid
CID 72815086
1-(2-methoxyethyl)-2-(7-methyloctyl)guanidine;hydroiodide
CID 110925122
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-[[amino(propylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111036987

Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The IUPAC name of butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate (CID 72796651) is butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate.
What is the SMILES notation for butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The canonical SMILES for butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate is CCCCOC(=O)C(N)CC/N=C(\N)NCCOC.
What is the InChIKey of butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
The InChIKey is GBJNKKZERCARKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O3/c1-3-4-8-19-11(17)10(13)5-6-15-12(14)16-7-9-18-2/h10H,3-9,13H2,1-2H3,(H3,14,15,16).
What are the key properties of butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate?
butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate has a molecular weight of 274.36 g/mol, XLogP of -0.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 72796651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).