pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate

C19H26N2O4 — CID 17073625

IUPACpentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1C
InChIInChI=1S/C19H26N2O4/c1-3-4-7-12-25-17(22)13-16-18(23)20-10-11-21(16)19(24)15-9-6-5-8-14(15)2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3,(H,20,23)
InChIKeyZEBFZAPXPICTGC-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.06
Rot. Bonds7

About pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate

pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17073625) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17073625
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namepentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1C
InChIInChI=1S/C19H26N2O4/c1-3-4-7-12-25-17(22)13-16-18(23)20-10-11-21(16)19(24)15-9-6-5-8-14(15)2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3,(H,20,23)
InChIKeyZEBFZAPXPICTGC-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959194
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
butyl 2-[(2R)-1-(2-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298216
decyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122807
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
butyl 2-[1-(2-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
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
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17073625) is pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1C.
What is the InChIKey of pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is ZEBFZAPXPICTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-4-7-12-25-17(22)13-16-18(23)20-10-11-21(16)19(24)15-9-6-5-8-14(15)2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3,(H,20,23).
What are the key properties of pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate?
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 346.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17073625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).