4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one

C16H21F2N3O3 — CID 120590670

IUPAC4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H21F2N3O3/c1-24-11(10-19)9-14(22)20-5-7-21(8-6-20)16(23)15-12(17)3-2-4-13(15)18/h2-4,11H,5-10,19H2,1H3
InChIKeyJLVMHKUNQNFMHB-UHFFFAOYSA-N
MW341.36 g/mol
LogP0.61
Rot. Bonds5

About 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one

4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one (PubChem CID 120590670) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
PubChem CID120590670
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
SMILESCOC(CN)CC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C16H21F2N3O3/c1-24-11(10-19)9-14(22)20-5-7-21(8-6-20)16(23)15-12(17)3-2-4-13(15)18/h2-4,11H,5-10,19H2,1H3
InChIKeyJLVMHKUNQNFMHB-UHFFFAOYSA-N
XLogP0.61
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(4-amino-3-methoxybutanoyl)piperazin-1-yl]ethyl]-2-fluorobenzamide;dihydrochloride
CID 120596619
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 63337395
4-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 120588663
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590126
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 43251946
4-amino-1-[4-(2-ethoxybenzoyl)piperazin-1-yl]-3-methoxybutan-1-one
CID 120588432
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
4-amino-3-methoxy-1-[4-(2-phenylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120594946
4-amino-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120587315
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
The IUPAC name of 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one (CID 120590670) is 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one.
What is the SMILES notation for 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
The canonical SMILES for 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one is COC(CN)CC(=O)N1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
The InChIKey is JLVMHKUNQNFMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c1-24-11(10-19)9-14(22)20-5-7-21(8-6-20)16(23)15-12(17)3-2-4-13(15)18/h2-4,11H,5-10,19H2,1H3.
What are the key properties of 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one?
4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one has a molecular weight of 341.36 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-methoxybutan-1-one is sourced from PubChem (CID 120590670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).