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

C36H50BrN3O6 — CID 24980543

IUPAC4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C36H50BrN3O6/c1-5-9-10-11-12-18-38-35(42)36(25-29-24-30(39-46-29)26-14-13-15-28(37)21-26)16-19-40(20-17-36)34(41)27-22-31(43-6-2)33(45-8-4)32(23-27)44-7-3/h13-15,21-23,29H,5-12,16-20,24-25H2,1-4H3,(H,38,42)
InChIKeyWUFCOPVBCOXOBC-UHFFFAOYSA-N
MW700.72 g/mol
LogP7.54
Rot. Bonds17

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

4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 24980543) has the molecular formula C36H50BrN3O6 and a molecular weight of 700.72 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
PubChem CID24980543
Molecular FormulaC36H50BrN3O6
Molecular Weight700.72 g/mol
Exact Mass699.29
IUPAC Name4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIInChI=1S/C36H50BrN3O6/c1-5-9-10-11-12-18-38-35(42)36(25-29-24-30(39-46-29)26-14-13-15-28(37)21-26)16-19-40(20-17-36)34(41)27-22-31(43-6-2)33(45-8-4)32(23-27)44-7-3/h13-15,21-23,29H,5-12,16-20,24-25H2,1-4H3,(H,38,42)
InChIKeyWUFCOPVBCOXOBC-UHFFFAOYSA-N
XLogP7.54
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 57.54
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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Related Compounds

N-butyl-1-(2-methylpropanoyl)-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 46951196
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 92568520
ethyl 1-benzoyl-4-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592902
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
CID 92560557
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
CID 92586947
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
3-bromo-N-dodecylbenzamide
CID 603918
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)-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-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (CID 24980543) is 4-[[3-(3-bromophenyl)-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-(3-bromophenyl)-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-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3cccc(Br)c3)=NO2)CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1.
What is the InChIKey of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is WUFCOPVBCOXOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50BrN3O6/c1-5-9-10-11-12-18-38-35(42)36(25-29-24-30(39-46-29)26-14-13-15-28(37)21-26)16-19-40(20-17-36)34(41)27-22-31(43-6-2)33(45-8-4)32(23-27)44-7-3/h13-15,21-23,29H,5-12,16-20,24-25H2,1-4H3,(H,38,42).
What are the key properties of 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 700.72 g/mol, XLogP of 7.54, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptyl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 24980543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).