ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate

C16H25N3O2 — CID 111025644

IUPACethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C16H25N3O2/c1-4-21-15(20)9-6-10-18-16(17)19-14-8-5-7-13(11-14)12(2)3/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H3,17,18,19)
InChIKeyZMFNUCWAVIQGSI-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.88
Rot. Bonds7

About ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate

ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate (PubChem CID 111025644) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
PubChem CID111025644
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C16H25N3O2/c1-4-21-15(20)9-6-10-18-16(17)19-14-8-5-7-13(11-14)12(2)3/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H3,17,18,19)
InChIKeyZMFNUCWAVIQGSI-UHFFFAOYSA-N
XLogP2.88
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.88
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 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
cyclopentyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111810898
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111087608
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
ethyl 2-[(3-propan-2-ylphenyl)carbamoylamino]acetate
CID 43385028
2-[3-(benzenesulfonyl)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111085346
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate (CID 111025644) is ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate is CCOC(=O)CCC/N=C(\N)Nc1cccc(C(C)C)c1.
What is the InChIKey of ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
The InChIKey is ZMFNUCWAVIQGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-21-15(20)9-6-10-18-16(17)19-14-8-5-7-13(11-14)12(2)3/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H3,17,18,19).
What are the key properties of ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate?
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate has a molecular weight of 291.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate is sourced from PubChem (CID 111025644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).