(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone

C20H23F2N3O — CID 120646250

IUPAC(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H23F2N3O/c1-13-3-5-16(23)12-18(13)20(26)25-9-7-24(8-10-25)14(2)17-6-4-15(21)11-19(17)22/h3-6,11-12,14H,7-10,23H2,1-2H3
InChIKeyWRJXROLAAWBYTN-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.37
Rot. Bonds3

About (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone

(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 120646250) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID120646250
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(C)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H23F2N3O/c1-13-3-5-16(23)12-18(13)20(26)25-9-7-24(8-10-25)14(2)17-6-4-15(21)11-19(17)22/h3-6,11-12,14H,7-10,23H2,1-2H3
InChIKeyWRJXROLAAWBYTN-UHFFFAOYSA-N
XLogP3.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone (CID 120646250) is (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone is Cc1ccc(N)cc1C(=O)N1CCN(C(C)c2ccc(F)cc2F)CC1.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is WRJXROLAAWBYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-13-3-5-16(23)12-18(13)20(26)25-9-7-24(8-10-25)14(2)17-6-4-15(21)11-19(17)22/h3-6,11-12,14H,7-10,23H2,1-2H3.
What are the key properties of (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone?
(5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 359.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 120646250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).