1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide

C29H43BrClN3O3 — CID 24856187

IUPAC1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)CCCCCBr)CC1
InChIInChI=1S/C29H43BrClN3O3/c1-2-3-4-5-9-18-32-28(36)29(15-19-34(20-16-29)27(35)10-7-6-8-17-30)22-25-21-26(33-37-25)23-11-13-24(31)14-12-23/h11-14,25H,2-10,15-22H2,1H3,(H,32,36)
InChIKeyXZSJTFZLORXRNR-UHFFFAOYSA-N
MW597.04 g/mol
LogP6.87
Rot. Bonds15

About 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide

1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (PubChem CID 24856187) has the molecular formula C29H43BrClN3O3 and a molecular weight of 597.04 g/mol. Its IUPAC name is 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
PubChem CID24856187
Molecular FormulaC29H43BrClN3O3
Molecular Weight597.04 g/mol
Exact Mass595.22
IUPAC Name1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide
SMILESCCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)CCCCCBr)CC1
InChIInChI=1S/C29H43BrClN3O3/c1-2-3-4-5-9-18-32-28(36)29(15-19-34(20-16-29)27(35)10-7-6-8-17-30)22-25-21-26(33-37-25)23-11-13-24(31)14-12-23/h11-14,25H,2-10,15-22H2,1H3,(H,32,36)
InChIKeyXZSJTFZLORXRNR-UHFFFAOYSA-N
XLogP6.87
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.04
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The IUPAC name of 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide (CID 24856187) is 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The canonical SMILES for 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is CCCCCCCNC(=O)C1(CC2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)CCCCCBr)CC1.
What is the InChIKey of 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
The InChIKey is XZSJTFZLORXRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43BrClN3O3/c1-2-3-4-5-9-18-32-28(36)29(15-19-34(20-16-29)27(35)10-7-6-8-17-30)22-25-21-26(33-37-25)23-11-13-24(31)14-12-23/h11-14,25H,2-10,15-22H2,1H3,(H,32,36).
What are the key properties of 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide?
1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide has a molecular weight of 597.04 g/mol, XLogP of 6.87, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexanoyl)-4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-heptylpiperidine-4-carboxamide is sourced from PubChem (CID 24856187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).