3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate

C22H32N2O5 — CID 17141329

IUPAC3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)Oc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1
InChIInChI=1S/C22H32N2O5/c1-5-16(4)29-18-8-6-17(7-9-18)22(27)24-12-11-23-21(26)19(24)14-20(25)28-13-10-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,26)
InChIKeyWOYCXFBXJCNSRI-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.78
Rot. Bonds9

About 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17141329) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17141329
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)Oc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1
InChIInChI=1S/C22H32N2O5/c1-5-16(4)29-18-8-6-17(7-9-18)22(27)24-12-11-23-21(26)19(24)14-20(25)28-13-10-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,26)
InChIKeyWOYCXFBXJCNSRI-UHFFFAOYSA-N
XLogP2.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
propyl 2-[3-oxo-1-(4-propan-2-yloxybenzoyl)piperazin-2-yl]acetate
CID 4951912
propyl 2-[(2S)-1-[4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 8714623
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079785
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate (CID 17141329) is 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate is CCC(C)Oc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OCCC(C)C)cc1.
What is the InChIKey of 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is WOYCXFBXJCNSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-5-16(4)29-18-8-6-17(7-9-18)22(27)24-12-11-23-21(26)19(24)14-20(25)28-13-10-15(2)3/h6-9,15-16,19H,5,10-14H2,1-4H3,(H,23,26).
What are the key properties of 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 404.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17141329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).