ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate

C12H25N3O2 — CID 111025589

IUPACethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)NCCC(C)C
InChIInChI=1S/C12H25N3O2/c1-4-17-11(16)6-5-8-14-12(13)15-9-7-10(2)3/h10H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyQTTXOFZGCIONKC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.28
Rot. Bonds8

About ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate

ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate (PubChem CID 111025589) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
PubChem CID111025589
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nameethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)NCCC(C)C
InChIInChI=1S/C12H25N3O2/c1-4-17-11(16)6-5-8-14-12(13)15-9-7-10(2)3/h10H,4-9H2,1-3H3,(H3,13,14,15)
InChIKeyQTTXOFZGCIONKC-UHFFFAOYSA-N
XLogP1.28
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.28
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

ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate;hydroiodide
CID 111025588
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
ethyl 4-[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111204189
ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
CID 111025672
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
CID 111087551
2-[3-(dipropylamino)propyl]-1-(3-methylbutyl)guanidine
CID 111077417
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate (CID 111025589) is ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate is CCOC(=O)CCC/N=C(\N)NCCC(C)C.
What is the InChIKey of ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate?
The InChIKey is QTTXOFZGCIONKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-4-17-11(16)6-5-8-14-12(13)15-9-7-10(2)3/h10H,4-9H2,1-3H3,(H3,13,14,15).
What are the key properties of ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate?
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate is sourced from PubChem (CID 111025589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).