5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide

C29H39N3O2 — CID 142535333

IUPAC5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide
SMILESCCCN1CCC(NC(=O)c2cc(C(C)(C)C)ccc2-c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C29H39N3O2/c1-5-15-31-17-13-23(14-18-31)30-28(34)26-20-22(29(2,3)4)11-12-25(26)21-8-6-9-24(19-21)32-16-7-10-27(32)33/h6,8-9,11-12,19-20,23H,5,7,10,13-18H2,1-4H3,(H,30,34)
InChIKeyRCUPHIQTOMDWCN-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.38
Rot. Bonds6

About 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide

5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide (PubChem CID 142535333) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide
PubChem CID142535333
Molecular FormulaC29H39N3O2
Molecular Weight461.65 g/mol
Exact Mass461.30
IUPAC Name5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide
SMILESCCCN1CCC(NC(=O)c2cc(C(C)(C)C)ccc2-c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C29H39N3O2/c1-5-15-31-17-13-23(14-18-31)30-28(34)26-20-22(29(2,3)4)11-12-25(26)21-8-6-9-24(19-21)32-16-7-10-27(32)33/h6,8-9,11-12,19-20,23H,5,7,10,13-18H2,1-4H3,(H,30,34)
InChIKeyRCUPHIQTOMDWCN-UHFFFAOYSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide?
The IUPAC name of 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide (CID 142535333) is 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide.
What is the SMILES notation for 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide?
The canonical SMILES for 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide is CCCN1CCC(NC(=O)c2cc(C(C)(C)C)ccc2-c2cccc(N3CCCC3=O)c2)CC1.
What is the InChIKey of 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide?
The InChIKey is RCUPHIQTOMDWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-5-15-31-17-13-23(14-18-31)30-28(34)26-20-22(29(2,3)4)11-12-25(26)21-8-6-9-24(19-21)32-16-7-10-27(32)33/h6,8-9,11-12,19-20,23H,5,7,10,13-18H2,1-4H3,(H,30,34).
What are the key properties of 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide?
5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide has a molecular weight of 461.65 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[3-(2-oxopyrrolidin-1-yl)phenyl]-N-(1-propylpiperidin-4-yl)benzamide is sourced from PubChem (CID 142535333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).