3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one

C16H23ClFN3O — CID 100683786

IUPAC3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](NCCC(=O)N1CCN(C)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C16H23ClFN3O/c1-12(16-13(17)4-3-5-14(16)18)19-7-6-15(22)21-10-8-20(2)9-11-21/h3-5,12,19H,6-11H2,1-2H3/t12-/m1/s1
InChIKeyIAOBZQXZUGPDJH-GFCCVEGCSA-N
MW327.83 g/mol
LogP2.29
Rot. Bonds5

About 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 100683786) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID100683786
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](NCCC(=O)N1CCN(C)CC1)c1c(F)cccc1Cl
InChIInChI=1S/C16H23ClFN3O/c1-12(16-13(17)4-3-5-14(16)18)19-7-6-15(22)21-10-8-20(2)9-11-21/h3-5,12,19H,6-11H2,1-2H3/t12-/m1/s1
InChIKeyIAOBZQXZUGPDJH-GFCCVEGCSA-N
XLogP2.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

3-(2,6-dichloroanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017345
3-[1-(2,3-difluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103915795
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81376901
(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 96519828
2-(2-chloro-6-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)ethanamine
CID 22692556
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 115709508
1-(4-acetylpiperazin-1-yl)-3-(1-phenylethylamino)propan-1-one
CID 109018108
N-(2-chloro-6-fluorophenyl)-4-methylpiperazine-1-carboxamide
CID 108896475
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81372026
3-[1-(2-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572653
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81364899
N-[1-(2,6-difluorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203849

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 100683786) is 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one is C[C@@H](NCCC(=O)N1CCN(C)CC1)c1c(F)cccc1Cl.
What is the InChIKey of 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is IAOBZQXZUGPDJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23ClFN3O/c1-12(16-13(17)4-3-5-14(16)18)19-7-6-15(22)21-10-8-20(2)9-11-21/h3-5,12,19H,6-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 327.83 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(2-chloro-6-fluorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 100683786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).