ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate

C18H29N3O4 — CID 3236017

IUPACethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1CC
InChIInChI=1S/C18H29N3O4/c1-5-21-14(4)15(13(3)16(21)18(23)25-6-2)17(22)19-7-8-20-9-11-24-12-10-20/h5-12H2,1-4H3,(H,19,22)
InChIKeyROZRNHKQOQPQJU-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.36
Rot. Bonds7

About ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate

ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 3236017) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate
PubChem CID3236017
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nameethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1CC
InChIInChI=1S/C18H29N3O4/c1-5-21-14(4)15(13(3)16(21)18(23)25-6-2)17(22)19-7-8-20-9-11-24-12-10-20/h5-12H2,1-4H3,(H,19,22)
InChIKeyROZRNHKQOQPQJU-UHFFFAOYSA-N
XLogP1.36
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate (CID 3236017) is ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCCN2CCOCC2)c(C)n1CC.
What is the InChIKey of ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is ROZRNHKQOQPQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-5-21-14(4)15(13(3)16(21)18(23)25-6-2)17(22)19-7-8-20-9-11-24-12-10-20/h5-12H2,1-4H3,(H,19,22).
What are the key properties of ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3,5-dimethyl-4-(2-morpholin-4-ylethylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 3236017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).