4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide

C25H29F2N3O5 — CID 55548234

IUPAC4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1
InChIInChI=1S/C25H29F2N3O5/c1-2-3-16-34-19-10-8-18(9-11-19)23(32)28-17-22(31)29-12-14-30(15-13-29)24(33)20-6-4-5-7-21(20)35-25(26)27/h4-11,25H,2-3,12-17H2,1H3,(H,28,32)
InChIKeyAQSXMMWYECLKDK-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.18
Rot. Bonds10

About 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide

4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 55548234) has the molecular formula C25H29F2N3O5 and a molecular weight of 489.52 g/mol. Its IUPAC name is 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID55548234
Molecular FormulaC25H29F2N3O5
Molecular Weight489.52 g/mol
Exact Mass489.21
IUPAC Name4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1
InChIInChI=1S/C25H29F2N3O5/c1-2-3-16-34-19-10-8-18(9-11-19)23(32)28-17-22(31)29-12-14-30(15-13-29)24(33)20-6-4-5-7-21(20)35-25(26)27/h4-11,25H,2-3,12-17H2,1H3,(H,28,32)
InChIKeyAQSXMMWYECLKDK-UHFFFAOYSA-N
XLogP3.18
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.18
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

N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55547976
4-butoxy-N-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 38321399
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
4-butoxy-N-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]benzamide
CID 2544715
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-4-butoxybenzamide
CID 27510251
4-butoxy-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042207
4-ethoxy-N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9415430
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 55548234) is 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is AQSXMMWYECLKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O5/c1-2-3-16-34-19-10-8-18(9-11-19)23(32)28-17-22(31)29-12-14-30(15-13-29)24(33)20-6-4-5-7-21(20)35-25(26)27/h4-11,25H,2-3,12-17H2,1H3,(H,28,32).
What are the key properties of 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 489.52 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 55548234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).