(3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one

C15H20F2N2O2 — CID 99936209

IUPAC(3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one
SMILESCC[C@H]1C(=O)N(C)CCN1Cc1ccc(F)c(OC)c1F
InChIInChI=1S/C15H20F2N2O2/c1-4-12-15(20)18(2)7-8-19(12)9-10-5-6-11(16)14(21-3)13(10)17/h5-6,12H,4,7-9H2,1-3H3/t12-/m0/s1
InChIKeyBIIMROCZVPIFGT-LBPRGKRZSA-N
MW298.33 g/mol
LogP2.03
Rot. Bonds4

About (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one

(3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one (PubChem CID 99936209) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one
PubChem CID99936209
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name(3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one
SMILESCC[C@H]1C(=O)N(C)CCN1Cc1ccc(F)c(OC)c1F
InChIInChI=1S/C15H20F2N2O2/c1-4-12-15(20)18(2)7-8-19(12)9-10-5-6-11(16)14(21-3)13(10)17/h5-6,12H,4,7-9H2,1-3H3/t12-/m0/s1
InChIKeyBIIMROCZVPIFGT-LBPRGKRZSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one (CID 99936209) is (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one is CC[C@H]1C(=O)N(C)CCN1Cc1ccc(F)c(OC)c1F.
What is the InChIKey of (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one?
The InChIKey is BIIMROCZVPIFGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-4-12-15(20)18(2)7-8-19(12)9-10-5-6-11(16)14(21-3)13(10)17/h5-6,12H,4,7-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one?
(3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one has a molecular weight of 298.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2,4-difluoro-3-methoxyphenyl)methyl]-3-ethyl-1-methylpiperazin-2-one is sourced from PubChem (CID 99936209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).