3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide

C25H38N2O2 — CID 70106212

IUPAC3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide
SMILESC=C(c1ccc(CN2CCC(C(C)(C)C)CC2)cc1)C(CCCC)C(=O)C(N)=O
InChIInChI=1S/C25H38N2O2/c1-6-7-8-22(23(28)24(26)29)18(2)20-11-9-19(10-12-20)17-27-15-13-21(14-16-27)25(3,4)5/h9-12,21-22H,2,6-8,13-17H2,1,3-5H3,(H2,26,29)
InChIKeyHLSFQCDSQJSYPE-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.82
Rot. Bonds9

About 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide

3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide (PubChem CID 70106212) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide.

Molecular Properties

Compound Name3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide
PubChem CID70106212
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide
SMILESC=C(c1ccc(CN2CCC(C(C)(C)C)CC2)cc1)C(CCCC)C(=O)C(N)=O
InChIInChI=1S/C25H38N2O2/c1-6-7-8-22(23(28)24(26)29)18(2)20-11-9-19(10-12-20)17-27-15-13-21(14-16-27)25(3,4)5/h9-12,21-22H,2,6-8,13-17H2,1,3-5H3,(H2,26,29)
InChIKeyHLSFQCDSQJSYPE-UHFFFAOYSA-N
XLogP4.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide?
The IUPAC name of 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide (CID 70106212) is 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide.
What is the SMILES notation for 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide?
The canonical SMILES for 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide is C=C(c1ccc(CN2CCC(C(C)(C)C)CC2)cc1)C(CCCC)C(=O)C(N)=O.
What is the InChIKey of 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide?
The InChIKey is HLSFQCDSQJSYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-6-7-8-22(23(28)24(26)29)18(2)20-11-9-19(10-12-20)17-27-15-13-21(14-16-27)25(3,4)5/h9-12,21-22H,2,6-8,13-17H2,1,3-5H3,(H2,26,29).
What are the key properties of 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide?
3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide has a molecular weight of 398.59 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide is sourced from PubChem (CID 70106212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).