3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

C22H32N2O5 — CID 17079785

IUPAC3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)OCCC(C)C
InChIInChI=1S/C22H32N2O5/c1-4-5-13-28-19-9-7-6-8-17(19)22(27)24-12-11-23-21(26)18(24)15-20(25)29-14-10-16(2)3/h6-9,16,18H,4-5,10-15H2,1-3H3,(H,23,26)
InChIKeyTXNMSXLYDQVJNW-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.79
Rot. Bonds10

About 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17079785) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17079785
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)OCCC(C)C
InChIInChI=1S/C22H32N2O5/c1-4-5-13-28-19-9-7-6-8-17(19)22(27)24-12-11-23-21(26)18(24)15-20(25)29-14-10-16(2)3/h6-9,16,18H,4-5,10-15H2,1-3H3,(H,23,26)
InChIKeyTXNMSXLYDQVJNW-UHFFFAOYSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.79
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

propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
butyl 2-[(2R)-1-(2-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298216
3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
CID 17079792
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
decyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122807
2-methylpropyl 2-[3-oxo-1-[2-(2-phenylethoxy)benzoyl]piperazin-2-yl]acetate
CID 19628199
propyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
CID 4946395
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959194
3-phenylpropyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122760
benzyl 2-[1-[2-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4945449
pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17079785) is 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCOc1ccccc1C(=O)N1CCNC(=O)C1CC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is TXNMSXLYDQVJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-4-5-13-28-19-9-7-6-8-17(19)22(27)24-12-11-23-21(26)18(24)15-20(25)29-14-10-16(2)3/h6-9,16,18H,4-5,10-15H2,1-3H3,(H,23,26).
What are the key properties of 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 404.51 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).