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

C36H50ClN3O6 — CID 24856195

IUPAC4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C36H50ClN3O6/c1-5-9-10-11-12-19-38-35(42)36(25-29-24-30(39-46-29)26-13-15-28(37)16-14-26)17-20-40(21-18-36)34(41)27-22-31(43-6-2)33(45-8-4)32(23-27)44-7-3/h13-16,22-23,29H,5-12,17-21,24-25H2,1-4H3,(H,38,42)
InChIKeyBQEODKCONSISHP-UHFFFAOYSA-N
MW656.26 g/mol
LogP7.43
Rot. Bonds17

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

4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 24856195) has the molecular formula C36H50ClN3O6 and a molecular weight of 656.26 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
PubChem CID24856195
Molecular FormulaC36H50ClN3O6
Molecular Weight656.26 g/mol
Exact Mass655.34
IUPAC Name4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C36H50ClN3O6/c1-5-9-10-11-12-19-38-35(42)36(25-29-24-30(39-46-29)26-13-15-28(37)16-14-26)17-20-40(21-18-36)34(41)27-22-31(43-6-2)33(45-8-4)32(23-27)44-7-3/h13-16,22-23,29H,5-12,17-21,24-25H2,1-4H3,(H,38,42)
InChIKeyBQEODKCONSISHP-UHFFFAOYSA-N
XLogP7.43
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (CID 24856195) is 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is BQEODKCONSISHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClN3O6/c1-5-9-10-11-12-19-38-35(42)36(25-29-24-30(39-46-29)26-13-15-28(37)16-14-26)17-20-40(21-18-36)34(41)27-22-31(43-6-2)33(45-8-4)32(23-27)44-7-3/h13-16,22-23,29H,5-12,17-21,24-25H2,1-4H3,(H,38,42).
What are the key properties of 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 656.26 g/mol, XLogP of 7.43, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 24856195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).