3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide

C29H39N3O3 — CID 70065608

IUPAC3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
SMILESCC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)CC(C)CC(N)=O)CC1
InChIInChI=1S/C29H39N3O3/c1-22(2)13-18-32(25-9-11-27(12-10-25)35-21-24-7-5-4-6-8-24)26-14-16-31(17-15-26)29(34)20-23(3)19-28(30)33/h4-13,23,26H,14-21H2,1-3H3,(H2,30,33)
InChIKeyHJKHSYMVCHCYGI-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.93
Rot. Bonds11

About 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide

3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide (PubChem CID 70065608) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide.

Molecular Properties

Compound Name3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
PubChem CID70065608
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
SMILESCC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)CC(C)CC(N)=O)CC1
InChIInChI=1S/C29H39N3O3/c1-22(2)13-18-32(25-9-11-27(12-10-25)35-21-24-7-5-4-6-8-24)26-14-16-31(17-15-26)29(34)20-23(3)19-28(30)33/h4-13,23,26H,14-21H2,1-3H3,(H2,30,33)
InChIKeyHJKHSYMVCHCYGI-UHFFFAOYSA-N
XLogP4.93
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide?
The IUPAC name of 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide (CID 70065608) is 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide.
What is the SMILES notation for 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide?
The canonical SMILES for 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide is CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)CC(C)CC(N)=O)CC1.
What is the InChIKey of 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide?
The InChIKey is HJKHSYMVCHCYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-22(2)13-18-32(25-9-11-27(12-10-25)35-21-24-7-5-4-6-8-24)26-14-16-31(17-15-26)29(34)20-23(3)19-28(30)33/h4-13,23,26H,14-21H2,1-3H3,(H2,30,33).
What are the key properties of 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide?
3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide has a molecular weight of 477.65 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 70065608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).