ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate

C17H23N3O5 — CID 109003787

IUPACethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H23N3O5/c1-2-23-17(22)20-7-5-12(6-8-20)19-16(21)10-18-13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12,18H,2,5-8,10-11H2,1H3,(H,19,21)
InChIKeyGMXLMRHZUWTJTO-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.56
Rot. Bonds5

About ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate (PubChem CID 109003787) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
PubChem CID109003787
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nameethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H23N3O5/c1-2-23-17(22)20-7-5-12(6-8-20)19-16(21)10-18-13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12,18H,2,5-8,10-11H2,1H3,(H,19,21)
InChIKeyGMXLMRHZUWTJTO-UHFFFAOYSA-N
XLogP1.56
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(4-acetamidoanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003769
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate
CID 109022740
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 4-[[2-(3-methoxyanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003753
ethyl 4-[[2-(3-methoxycarbonylanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003771
ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 25465200
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
ethyl 4-[3-[4-(dimethylamino)anilino]propanoylamino]piperidine-1-carboxylate
CID 109028878
ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028844
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate (CID 109003787) is ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CNc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is GMXLMRHZUWTJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-2-23-17(22)20-7-5-12(6-8-20)19-16(21)10-18-13-3-4-14-15(9-13)25-11-24-14/h3-4,9,12,18H,2,5-8,10-11H2,1H3,(H,19,21).
What are the key properties of ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109003787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).