ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate

C17H23N3O4 — CID 67068482

IUPACethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOCCOc1cccnc1CNc1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H23N3O4/c1-3-22-10-11-24-15-6-5-8-18-14(15)12-20-13-7-9-19-16(13)17(21)23-4-2/h5-9,19-20H,3-4,10-12H2,1-2H3
InChIKeyRJBWVGWODQBJTB-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.61
Rot. Bonds10

About ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 67068482) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID67068482
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOCCOc1cccnc1CNc1cc[nH]c1C(=O)OCC
InChIInChI=1S/C17H23N3O4/c1-3-22-10-11-24-15-6-5-8-18-14(15)12-20-13-7-9-19-16(13)17(21)23-4-2/h5-9,19-20H,3-4,10-12H2,1-2H3
InChIKeyRJBWVGWODQBJTB-UHFFFAOYSA-N
XLogP2.61
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate (CID 67068482) is ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate is CCOCCOc1cccnc1CNc1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is RJBWVGWODQBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-3-22-10-11-24-15-6-5-8-18-14(15)12-20-13-7-9-19-16(13)17(21)23-4-2/h5-9,19-20H,3-4,10-12H2,1-2H3.
What are the key properties of ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(2-ethoxyethoxy)-2-pyridinyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67068482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).