ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

C21H29N3O3 — CID 20878930

IUPACethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCN(C)C)c1C
InChIInChI=1S/C21H29N3O3/c1-6-27-21(26)19-15(2)20(17-10-8-7-9-11-17)24(16(19)3)14-18(25)22-12-13-23(4)5/h7-11H,6,12-14H2,1-5H3,(H,22,25)
InChIKeyHRBUVHOMGBIFHZ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.63
Rot. Bonds8

About ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (PubChem CID 20878930) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
PubChem CID20878930
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCN(C)C)c1C
InChIInChI=1S/C21H29N3O3/c1-6-27-21(26)19-15(2)20(17-10-8-7-9-11-17)24(16(19)3)14-18(25)22-12-13-23(4)5/h7-11H,6,12-14H2,1-5H3,(H,22,25)
InChIKeyHRBUVHOMGBIFHZ-UHFFFAOYSA-N
XLogP2.63
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate (CID 20878930) is ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCN(C)C)c1C.
What is the InChIKey of ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is HRBUVHOMGBIFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-6-27-21(26)19-15(2)20(17-10-8-7-9-11-17)24(16(19)3)14-18(25)22-12-13-23(4)5/h7-11H,6,12-14H2,1-5H3,(H,22,25).
What are the key properties of ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2,4-dimethyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).