2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

C20H23ClFN3O2 — CID 22264287

IUPAC2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)c(N)c1
InChIInChI=1S/C20H23ClFN3O2/c1-14-11-24(12-15-2-4-16(22)5-3-15)8-9-25(14)20(26)13-27-17-6-7-18(21)19(23)10-17/h2-7,10,14H,8-9,11-13,23H2,1H3
InChIKeyUKVRDGKVJWCCBB-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.17
Rot. Bonds5

About 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone

2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 22264287) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID22264287
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)c(N)c1
InChIInChI=1S/C20H23ClFN3O2/c1-14-11-24(12-15-2-4-16(22)5-3-15)8-9-25(14)20(26)13-27-17-6-7-18(21)19(23)10-17/h2-7,10,14H,8-9,11-13,23H2,1H3
InChIKeyUKVRDGKVJWCCBB-UHFFFAOYSA-N
XLogP3.17
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone (CID 22264287) is 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is UKVRDGKVJWCCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-14-11-24(12-15-2-4-16(22)5-3-15)8-9-25(14)20(26)13-27-17-6-7-18(21)19(23)10-17/h2-7,10,14H,8-9,11-13,23H2,1H3.
What are the key properties of 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone?
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 391.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).