N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide

C33H38N2O2 — CID 138493072

IUPACN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1
InChIInChI=1S/C33H38N2O2/c1-24(37)34-30-15-13-29(14-16-30)33(32(8-5-23-36)27-6-3-2-4-7-27)28-11-9-25(10-12-28)26-19-21-35(22-20-26)31-17-18-31/h2-4,6-7,9-16,26,31,36H,5,8,17-23H2,1H3,(H,34,37)/b33-32+
InChIKeyRTIKJEAOAPXKSJ-ULIFNZDWSA-N
MW494.68 g/mol
LogP6.72
Rot. Bonds9

About N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide

N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide (PubChem CID 138493072) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide
PubChem CID138493072
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC NameN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1
InChIInChI=1S/C33H38N2O2/c1-24(37)34-30-15-13-29(14-16-30)33(32(8-5-23-36)27-6-3-2-4-7-27)28-11-9-25(10-12-28)26-19-21-35(22-20-26)31-17-18-31/h2-4,6-7,9-16,26,31,36H,5,8,17-23H2,1H3,(H,34,37)/b33-32+
InChIKeyRTIKJEAOAPXKSJ-ULIFNZDWSA-N
XLogP6.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide (CID 138493072) is N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide?
The InChIKey is RTIKJEAOAPXKSJ-ULIFNZDWSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-24(37)34-30-15-13-29(14-16-30)33(32(8-5-23-36)27-6-3-2-4-7-27)28-11-9-25(10-12-28)26-19-21-35(22-20-26)31-17-18-31/h2-4,6-7,9-16,26,31,36H,5,8,17-23H2,1H3,(H,34,37)/b33-32+.
What are the key properties of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide?
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide has a molecular weight of 494.68 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide is sourced from PubChem (CID 138493072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).