N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide

C21H32F2N4O2 — CID 78898037

IUPACN-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(CC(=O)N(C)C(C)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H32F2N4O2/c1-5-15(2)24-20(28)13-26-8-10-27(11-9-26)14-21(29)25(4)16(3)17-6-7-18(22)19(23)12-17/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3,(H,24,28)
InChIKeySJGSLINLGUJFKG-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.02
Rot. Bonds8

About N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 78898037) has the molecular formula C21H32F2N4O2 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID78898037
Molecular FormulaC21H32F2N4O2
Molecular Weight410.51 g/mol
Exact Mass410.25
IUPAC NameN-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(CC(=O)N(C)C(C)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H32F2N4O2/c1-5-15(2)24-20(28)13-26-8-10-27(11-9-26)14-21(29)25(4)16(3)17-6-7-18(22)19(23)12-17/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3,(H,24,28)
InChIKeySJGSLINLGUJFKG-UHFFFAOYSA-N
XLogP2.02
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[4-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 78898039
N-butan-2-yl-2-[4-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 134019653
1-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906682
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 97245763
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
N-butan-2-yl-2-[4-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 86923605
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
N-[1-(3,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 134024782
2-[cyclopropyl(ethyl)amino]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 78897751
N-[(2S)-butan-2-yl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436232
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 31351368
2-(4-benzhydrylpiperazin-1-yl)-N-[(2R)-butan-2-yl]acetamide
CID 8902107

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide (CID 78898037) is N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(CC(=O)N(C)C(C)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is SJGSLINLGUJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O2/c1-5-15(2)24-20(28)13-26-8-10-27(11-9-26)14-21(29)25(4)16(3)17-6-7-18(22)19(23)12-17/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3,(H,24,28).
What are the key properties of N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 410.51 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 78898037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).