1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

C30H39N3O3 — CID 25163917

IUPAC1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H39N3O3/c1-2-3-4-5-12-19-31-29(35)30(23-26-22-27(32-36-26)24-13-8-6-9-14-24)17-20-33(21-18-30)28(34)25-15-10-7-11-16-25/h6-11,13-16,26H,2-5,12,17-23H2,1H3,(H,31,35)
InChIKeyPSYRMGXEXVNZBN-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.58
Rot. Bonds11

About 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 25163917) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID25163917
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C30H39N3O3/c1-2-3-4-5-12-19-31-29(35)30(23-26-22-27(32-36-26)24-13-8-6-9-14-24)17-20-33(21-18-30)28(34)25-15-10-7-11-16-25/h6-11,13-16,26H,2-5,12,17-23H2,1H3,(H,31,35)
InChIKeyPSYRMGXEXVNZBN-UHFFFAOYSA-N
XLogP5.58
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (CID 25163917) is 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is PSYRMGXEXVNZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-2-3-4-5-12-19-31-29(35)30(23-26-22-27(32-36-26)24-13-8-6-9-14-24)17-20-33(21-18-30)28(34)25-15-10-7-11-16-25/h6-11,13-16,26H,2-5,12,17-23H2,1H3,(H,31,35).
What are the key properties of 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-heptyl-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 25163917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).