N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C25H31ClN2O2 — CID 10137322

IUPACN-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C25H31ClN2O2/c1-18(2)25(30)27-23-6-3-5-21(17-23)19-12-15-28(16-13-19)14-4-7-24(29)20-8-10-22(26)11-9-20/h3,5-6,8-11,17-19H,4,7,12-16H2,1-2H3,(H,27,30)
InChIKeyXZHJITMMAUAOIV-UHFFFAOYSA-N
MW426.99 g/mol
LogP5.78
Rot. Bonds8

About N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 10137322) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID10137322
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC NameN-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C25H31ClN2O2/c1-18(2)25(30)27-23-6-3-5-21(17-23)19-12-15-28(16-13-19)14-4-7-24(29)20-8-10-22(26)11-9-20/h3,5-6,8-11,17-19H,4,7,12-16H2,1-2H3,(H,27,30)
InChIKeyXZHJITMMAUAOIV-UHFFFAOYSA-N
XLogP5.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 10137322) is N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is XZHJITMMAUAOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2/c1-18(2)25(30)27-23-6-3-5-21(17-23)19-12-15-28(16-13-19)14-4-7-24(29)20-8-10-22(26)11-9-20/h3,5-6,8-11,17-19H,4,7,12-16H2,1-2H3,(H,27,30).
What are the key properties of N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 426.99 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 10137322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).