decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate

C24H35IN2O4 — CID 17093894

IUPACdecyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C24H35IN2O4/c1-3-4-5-6-7-8-9-10-15-31-22(28)17-21-23(29)26-13-14-27(21)24(30)19-12-11-18(2)20(25)16-19/h11-12,16,21H,3-10,13-15,17H2,1-2H3,(H,26,29)
InChIKeyLWZJDVSABNMLQX-UHFFFAOYSA-N
MW542.46 g/mol
LogP4.61
Rot. Bonds12

About decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate

decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17093894) has the molecular formula C24H35IN2O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17093894
Molecular FormulaC24H35IN2O4
Molecular Weight542.46 g/mol
Exact Mass542.16
IUPAC Namedecyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)c(I)c1
InChIInChI=1S/C24H35IN2O4/c1-3-4-5-6-7-8-9-10-15-31-22(28)17-21-23(29)26-13-14-27(21)24(30)19-12-11-18(2)20(25)16-19/h11-12,16,21H,3-10,13-15,17H2,1-2H3,(H,26,29)
InChIKeyLWZJDVSABNMLQX-UHFFFAOYSA-N
XLogP4.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331
2-phenylethyl 2-[1-(4-heptoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4950718
2-phenylethyl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933759
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
decyl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094110

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17093894) is decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(C)c(I)c1.
What is the InChIKey of decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is LWZJDVSABNMLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35IN2O4/c1-3-4-5-6-7-8-9-10-15-31-22(28)17-21-23(29)26-13-14-27(21)24(30)19-12-11-18(2)20(25)16-19/h11-12,16,21H,3-10,13-15,17H2,1-2H3,(H,26,29).
What are the key properties of decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 542.46 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-(3-iodo-4-methylbenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).