4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one

C12H16ClN3O — CID 78935671

IUPAC4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
SMILESC[C@H](N)c1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O/c1-8(14)9-2-3-11(10(13)6-9)16-5-4-15-12(17)7-16/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyZISZLZMGRUMART-QMMMGPOBSA-N
MW253.73 g/mol
LogP1.30
Rot. Bonds2

About 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one

4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one (PubChem CID 78935671) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
PubChem CID78935671
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
SMILESC[C@H](N)c1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O/c1-8(14)9-2-3-11(10(13)6-9)16-5-4-15-12(17)7-16/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyZISZLZMGRUMART-QMMMGPOBSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one?
The IUPAC name of 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one (CID 78935671) is 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one is C[C@H](N)c1ccc(N2CCNC(=O)C2)c(Cl)c1.
What is the InChIKey of 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one?
The InChIKey is ZISZLZMGRUMART-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-8(14)9-2-3-11(10(13)6-9)16-5-4-15-12(17)7-16/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one?
4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one is sourced from PubChem (CID 78935671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).