N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C26H36N2O2 — CID 91368577

IUPACN-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN([C@@H](O)CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C26H36N2O2/c1-20(2)26(30)27-24-13-8-12-23(19-24)22-15-17-28(18-16-22)25(29)14-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-13,19-20,22,25,29H,6-7,11,14-18H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyPWDKLIXEYMLQNA-VWLOTQADSA-N
MW408.59 g/mol
LogP5.19
Rot. Bonds9

About N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 91368577) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
PubChem CID91368577
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC NameN-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(C2CCN([C@@H](O)CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C26H36N2O2/c1-20(2)26(30)27-24-13-8-12-23(19-24)22-15-17-28(18-16-22)25(29)14-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-13,19-20,22,25,29H,6-7,11,14-18H2,1-2H3,(H,27,30)/t25-/m0/s1
InChIKeyPWDKLIXEYMLQNA-VWLOTQADSA-N
XLogP5.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 91368577) is N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN([C@@H](O)CCCCc3ccccc3)CC2)c1.
What is the InChIKey of N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is PWDKLIXEYMLQNA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-20(2)26(30)27-24-13-8-12-23(19-24)22-15-17-28(18-16-22)25(29)14-7-6-11-21-9-4-3-5-10-21/h3-5,8-10,12-13,19-20,22,25,29H,6-7,11,14-18H2,1-2H3,(H,27,30)/t25-/m0/s1.
What are the key properties of N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 408.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1S)-1-hydroxy-5-phenylpentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 91368577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).