2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

C21H25ClFN3O2 — CID 18768109

IUPAC2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CN
InChIInChI=1S/C21H25ClFN3O2/c1-15-12-25(13-16-2-5-19(23)6-3-16)8-9-26(15)21(27)14-28-20-7-4-18(22)10-17(20)11-24/h2-7,10,15H,8-9,11-14,24H2,1H3
InChIKeyPFRYEEADGKJAEG-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.05
Rot. Bonds6

About 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 18768109) has the molecular formula C21H25ClFN3O2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID18768109
Molecular FormulaC21H25ClFN3O2
Molecular Weight405.90 g/mol
Exact Mass405.16
IUPAC Name2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CN
InChIInChI=1S/C21H25ClFN3O2/c1-15-12-25(13-16-2-5-19(23)6-3-16)8-9-26(15)21(27)14-28-20-7-4-18(22)10-17(20)11-24/h2-7,10,15H,8-9,11-14,24H2,1H3
InChIKeyPFRYEEADGKJAEG-UHFFFAOYSA-N
XLogP3.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268159
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
3-[[4-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]carbamoylamino]propanoic acid
CID 10118180
[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268136
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (CID 18768109) is 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is PFRYEEADGKJAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2/c1-15-12-25(13-16-2-5-19(23)6-3-16)8-9-26(15)21(27)14-28-20-7-4-18(22)10-17(20)11-24/h2-7,10,15H,8-9,11-14,24H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 405.90 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 18768109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).