4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one

C14H20ClN3O — CID 114851218

IUPAC4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(Cl)cc1CNC
InChIInChI=1S/C14H20ClN3O/c1-3-12-14(19)17-6-7-18(12)13-5-4-11(15)8-10(13)9-16-2/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyFKKUYEFASGSFTK-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.77
Rot. Bonds4

About 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one

4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one (PubChem CID 114851218) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one
PubChem CID114851218
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(Cl)cc1CNC
InChIInChI=1S/C14H20ClN3O/c1-3-12-14(19)17-6-7-18(12)13-5-4-11(15)8-10(13)9-16-2/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyFKKUYEFASGSFTK-UHFFFAOYSA-N
XLogP1.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one (CID 114851218) is 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1ccc(Cl)cc1CNC.
What is the InChIKey of 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
The InChIKey is FKKUYEFASGSFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-3-12-14(19)17-6-7-18(12)13-5-4-11(15)8-10(13)9-16-2/h4-5,8,12,16H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one has a molecular weight of 281.79 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(methylaminomethyl)phenyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 114851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).