2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C21H30F2N4O3 — CID 78836885

IUPAC2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCC(c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H30F2N4O3/c1-16(17-3-4-18(22)19(23)13-17)24(2)14-20(28)26-7-5-25(6-8-26)15-21(29)27-9-11-30-12-10-27/h3-4,13,16H,5-12,14-15H2,1-2H3
InChIKeyDCLDWDBDPVYMKJ-UHFFFAOYSA-N
MW424.49 g/mol
LogP0.96
Rot. Bonds6

About 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 78836885) has the molecular formula C21H30F2N4O3 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID78836885
Molecular FormulaC21H30F2N4O3
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC Name2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCC(c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H30F2N4O3/c1-16(17-3-4-18(22)19(23)13-17)24(2)14-20(28)26-7-5-25(6-8-26)15-21(29)27-9-11-30-12-10-27/h3-4,13,16H,5-12,14-15H2,1-2H3
InChIKeyDCLDWDBDPVYMKJ-UHFFFAOYSA-N
XLogP0.96
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 51930447
N,N-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 52542447
2-[1-(2,4-difluorophenyl)ethylamino]-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 112796891
2-[4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78818597
2-amino-2-(4-methylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethanone
CID 120669397
2-[4-[2-(N-ethyl-2-methylanilino)acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78821861
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 51928393
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 134041775
2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid
CID 146134824
(2R)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 8711659
(2S)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-(4-propan-2-ylphenyl)propanamide
CID 8711661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 78836885) is 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone is CC(c1ccc(F)c(F)c1)N(C)CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is DCLDWDBDPVYMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N4O3/c1-16(17-3-4-18(22)19(23)13-17)24(2)14-20(28)26-7-5-25(6-8-26)15-21(29)27-9-11-30-12-10-27/h3-4,13,16H,5-12,14-15H2,1-2H3.
What are the key properties of 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 424.49 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 78836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).