propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate

C15H23N3O2 — CID 111037110

IUPACpropan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
SMILESCCc1ccc(N/C(N)=N/CCC(=O)OC(C)C)cc1
InChIInChI=1S/C15H23N3O2/c1-4-12-5-7-13(8-6-12)18-15(16)17-10-9-14(19)20-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H3,16,17,18)
InChIKeyXAUAKRVUQKLPMI-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.32
Rot. Bonds6

About propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate

propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate (PubChem CID 111037110) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
PubChem CID111037110
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namepropan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate
SMILESCCc1ccc(N/C(N)=N/CCC(=O)OC(C)C)cc1
InChIInChI=1S/C15H23N3O2/c1-4-12-5-7-13(8-6-12)18-15(16)17-10-9-14(19)20-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H3,16,17,18)
InChIKeyXAUAKRVUQKLPMI-UHFFFAOYSA-N
XLogP2.32
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
3-[[amino-(4-ethylanilino)methylidene]amino]-N-propylpropanamide
CID 111077891
propan-2-yl 4-[[amino-(3,4-dimethoxyanilino)methylidene]amino]butanoate
CID 110062014
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
1-(4-ethylphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine
CID 111054657
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
3-[[amino-(4-ethylanilino)methylidene]amino]-N-benzylpropanamide;hydroiodide
CID 111092279
propan-2-yl 4-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]butanoate;hydroiodide
CID 110062047
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-[[amino-(4-ethylanilino)methylidene]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119117591
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate (CID 111037110) is propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate is CCc1ccc(N/C(N)=N/CCC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate?
The InChIKey is XAUAKRVUQKLPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-12-5-7-13(8-6-12)18-15(16)17-10-9-14(19)20-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H3,16,17,18).
What are the key properties of propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate?
propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate has a molecular weight of 277.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[amino-(4-ethylanilino)methylidene]amino]propanoate is sourced from PubChem (CID 111037110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).