ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate

C19H25N3O3 — CID 42821142

IUPACethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CNCCc2ccccn2)c(C)n1C
InChIInChI=1S/C19H25N3O3/c1-5-25-19(24)18-13(2)17(14(3)22(18)4)16(23)12-20-11-9-15-8-6-7-10-21-15/h6-8,10,20H,5,9,11-12H2,1-4H3
InChIKeyUUPZBVZSLQTXMV-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.23
Rot. Bonds8

About ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate (PubChem CID 42821142) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate
PubChem CID42821142
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)CNCCc2ccccn2)c(C)n1C
InChIInChI=1S/C19H25N3O3/c1-5-25-19(24)18-13(2)17(14(3)22(18)4)16(23)12-20-11-9-15-8-6-7-10-21-15/h6-8,10,20H,5,9,11-12H2,1-4H3
InChIKeyUUPZBVZSLQTXMV-UHFFFAOYSA-N
XLogP2.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate (CID 42821142) is ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)CNCCc2ccccn2)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate?
The InChIKey is UUPZBVZSLQTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-5-25-19(24)18-13(2)17(14(3)22(18)4)16(23)12-20-11-9-15-8-6-7-10-21-15/h6-8,10,20H,5,9,11-12H2,1-4H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42821142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).