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

C24H35N3O3 — CID 46951196

IUPACN-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C24H35N3O3/c1-4-5-13-25-23(29)24(11-14-27(15-12-24)22(28)18(2)3)17-20-16-21(26-30-20)19-9-7-6-8-10-19/h6-10,18,20H,4-5,11-17H2,1-3H3,(H,25,29)
InChIKeyUCKYSYDYOCHMGG-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.75
Rot. Bonds8

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

N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 46951196) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID46951196
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C24H35N3O3/c1-4-5-13-25-23(29)24(11-14-27(15-12-24)22(28)18(2)3)17-20-16-21(26-30-20)19-9-7-6-8-10-19/h6-10,18,20H,4-5,11-17H2,1-3H3,(H,25,29)
InChIKeyUCKYSYDYOCHMGG-UHFFFAOYSA-N
XLogP3.75
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.75
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 N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (CID 46951196) is N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is CCCCNC(=O)C1(CC2CC(c3ccccc3)=NO2)CCN(C(=O)C(C)C)CC1.
What is the InChIKey of N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is UCKYSYDYOCHMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-4-5-13-25-23(29)24(11-14-27(15-12-24)22(28)18(2)3)17-20-16-21(26-30-20)19-9-7-6-8-10-19/h6-10,18,20H,4-5,11-17H2,1-3H3,(H,25,29).
What are the key properties of N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?
N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 46951196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).