[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone

C15H21F2N3O — CID 63603059

IUPAC[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(NC)c(F)c2)CCN1C
InChIInChI=1S/C15H21F2N3O/c1-4-11-9-20(6-5-19(11)3)15(21)10-7-12(16)14(18-2)13(17)8-10/h7-8,11,18H,4-6,9H2,1-3H3
InChIKeyZPVPDZPHWVQLEF-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.17
Rot. Bonds3

About [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone

[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone (PubChem CID 63603059) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
PubChem CID63603059
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2cc(F)c(NC)c(F)c2)CCN1C
InChIInChI=1S/C15H21F2N3O/c1-4-11-9-20(6-5-19(11)3)15(21)10-7-12(16)14(18-2)13(17)8-10/h7-8,11,18H,4-6,9H2,1-3H3
InChIKeyZPVPDZPHWVQLEF-UHFFFAOYSA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone (CID 63603059) is [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone is CCC1CN(C(=O)c2cc(F)c(NC)c(F)c2)CCN1C.
What is the InChIKey of [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone?
The InChIKey is ZPVPDZPHWVQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-4-11-9-20(6-5-19(11)3)15(21)10-7-12(16)14(18-2)13(17)8-10/h7-8,11,18H,4-6,9H2,1-3H3.
What are the key properties of [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone?
[3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone has a molecular weight of 297.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(methylamino)phenyl]-(3-ethyl-4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 63603059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).