decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C30H39BrN2O5 — CID 17093968

IUPACdecyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C30H39BrN2O5/c1-2-3-4-5-6-7-8-12-19-37-29(35)21-26-30(36)32-17-18-33(26)28(34)22-38-27-16-15-24(20-25(27)31)23-13-10-9-11-14-23/h9-11,13-16,20,26H,2-8,12,17-19,21-22H2,1H3,(H,32,36)
InChIKeyBDDIVKCQBMKSAW-UHFFFAOYSA-N
MW587.56 g/mol
LogP5.90
Rot. Bonds15

About decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17093968) has the molecular formula C30H39BrN2O5 and a molecular weight of 587.56 g/mol. Its IUPAC name is decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17093968
Molecular FormulaC30H39BrN2O5
Molecular Weight587.56 g/mol
Exact Mass586.20
IUPAC Namedecyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C30H39BrN2O5/c1-2-3-4-5-6-7-8-12-19-37-29(35)21-26-30(36)32-17-18-33(26)28(34)22-38-27-16-15-24(20-25(27)31)23-13-10-9-11-14-23/h9-11,13-16,20,26H,2-8,12,17-19,21-22H2,1H3,(H,32,36)
InChIKeyBDDIVKCQBMKSAW-UHFFFAOYSA-N
XLogP5.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 55.90
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

decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
CID 17093860
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097880
pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17095433
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
2-phenoxyethyl 2-[1-(3-bromo-4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959536
2-phenoxyethyl 2-[1-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17350155
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17093968) is decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BDDIVKCQBMKSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN2O5/c1-2-3-4-5-6-7-8-12-19-37-29(35)21-26-30(36)32-17-18-33(26)28(34)22-38-27-16-15-24(20-25(27)31)23-13-10-9-11-14-23/h9-11,13-16,20,26H,2-8,12,17-19,21-22H2,1H3,(H,32,36).
What are the key properties of decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 587.56 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).