[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate

C17H25N3O4 — CID 8859164

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESCCc1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C17H25N3O4/c1-2-13-7-9-14(10-8-13)20-15(21)12-24-16(22)6-4-3-5-11-19-17(18)23/h7-10H,2-6,11-12H2,1H3,(H,20,21)(H3,18,19,23)
InChIKeyFYRPHRDGAVKBGE-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.96
Rot. Bonds10

About [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate

[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate (PubChem CID 8859164) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
PubChem CID8859164
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESCCc1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C17H25N3O4/c1-2-13-7-9-14(10-8-13)20-15(21)12-24-16(22)6-4-3-5-11-19-17(18)23/h7-10H,2-6,11-12H2,1H3,(H,20,21)(H3,18,19,23)
InChIKeyFYRPHRDGAVKBGE-UHFFFAOYSA-N
XLogP1.96
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859322
[2-(4-ethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734160
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859501
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8860364
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
CID 167147307
[2-(4-ethylanilino)-2-oxoethyl] 2-phenylacetate
CID 7874962
octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8524003

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate (CID 8859164) is [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate is CCc1ccc(NC(=O)COC(=O)CCCCCNC(N)=O)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The InChIKey is FYRPHRDGAVKBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-2-13-7-9-14(10-8-13)20-15(21)12-24-16(22)6-4-3-5-11-19-17(18)23/h7-10H,2-6,11-12H2,1H3,(H,20,21)(H3,18,19,23).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate?
[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate has a molecular weight of 335.40 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8859164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).