decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C29H45BrN2O5 — CID 17093976

IUPACdecyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1cc(Br)ccc1OCCCCCC
InChIInChI=1S/C29H45BrN2O5/c1-3-5-7-9-10-11-12-14-20-37-27(33)22-25-28(34)31-17-18-32(25)29(35)24-21-23(30)15-16-26(24)36-19-13-8-6-4-2/h15-16,21,25H,3-14,17-20,22H2,1-2H3,(H,31,34)
InChIKeyDLFAHLAEJQGDPR-UHFFFAOYSA-N
MW581.59 g/mol
LogP6.42
Rot. Bonds18

About decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate

decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17093976) has the molecular formula C29H45BrN2O5 and a molecular weight of 581.59 g/mol. Its IUPAC name is decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17093976
Molecular FormulaC29H45BrN2O5
Molecular Weight581.59 g/mol
Exact Mass580.25
IUPAC Namedecyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1cc(Br)ccc1OCCCCCC
InChIInChI=1S/C29H45BrN2O5/c1-3-5-7-9-10-11-12-14-20-37-27(33)22-25-28(34)31-17-18-32(25)29(35)24-21-23(30)15-16-26(24)36-19-13-8-6-4-2/h15-16,21,25H,3-14,17-20,22H2,1-2H3,(H,31,34)
InChIKeyDLFAHLAEJQGDPR-UHFFFAOYSA-N
XLogP6.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17343427
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17357291
cyclohexyl 2-[(2R)-1-(5-bromo-2-propoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42427093
propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
decyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122807
decyl 2-[1-[(5-bromo-2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094605
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
butyl 2-[(2R)-1-(2-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298216

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17093976) is decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1cc(Br)ccc1OCCCCCC.
What is the InChIKey of decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is DLFAHLAEJQGDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45BrN2O5/c1-3-5-7-9-10-11-12-14-20-37-27(33)22-25-28(34)31-17-18-32(25)29(35)24-21-23(30)15-16-26(24)36-19-13-8-6-4-2/h15-16,21,25H,3-14,17-20,22H2,1-2H3,(H,31,34).
What are the key properties of decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 581.59 g/mol, XLogP of 6.42, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).