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

C25H35N3O3 — CID 20878994

IUPACethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCN2CCCCC2C)c1C
InChIInChI=1S/C25H35N3O3/c1-5-31-25(30)23-19(3)24(21-12-7-6-8-13-21)28(20(23)4)17-22(29)26-14-16-27-15-10-9-11-18(27)2/h6-8,12-13,18H,5,9-11,14-17H2,1-4H3,(H,26,29)
InChIKeyJQKPODGVDFHOQN-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.94
Rot. Bonds8

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

ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate (PubChem CID 20878994) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
PubChem CID20878994
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCN2CCCCC2C)c1C
InChIInChI=1S/C25H35N3O3/c1-5-31-25(30)23-19(3)24(21-12-7-6-8-13-21)28(20(23)4)17-22(29)26-14-16-27-15-10-9-11-18(27)2/h6-8,12-13,18H,5,9-11,14-17H2,1-4H3,(H,26,29)
InChIKeyJQKPODGVDFHOQN-UHFFFAOYSA-N
XLogP3.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate (CID 20878994) is ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCN2CCCCC2C)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
The InChIKey is JQKPODGVDFHOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-5-31-25(30)23-19(3)24(21-12-7-6-8-13-21)28(20(23)4)17-22(29)26-14-16-27-15-10-9-11-18(27)2/h6-8,12-13,18H,5,9-11,14-17H2,1-4H3,(H,26,29).
What are the key properties of ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate?
ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-1-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 20878994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).