4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one

C16H24ClN3O — CID 114851215

IUPAC4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one
SMILESCCCNCc1ccc(Cl)cc1N1CCNC(=O)C1CC
InChIInChI=1S/C16H24ClN3O/c1-3-7-18-11-12-5-6-13(17)10-15(12)20-9-8-19-16(21)14(20)4-2/h5-6,10,14,18H,3-4,7-9,11H2,1-2H3,(H,19,21)
InChIKeyJNTIWWSKVRYGAZ-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.55
Rot. Bonds6

About 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one

4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one (PubChem CID 114851215) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one
PubChem CID114851215
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC Name4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one
SMILESCCCNCc1ccc(Cl)cc1N1CCNC(=O)C1CC
InChIInChI=1S/C16H24ClN3O/c1-3-7-18-11-12-5-6-13(17)10-15(12)20-9-8-19-16(21)14(20)4-2/h5-6,10,14,18H,3-4,7-9,11H2,1-2H3,(H,19,21)
InChIKeyJNTIWWSKVRYGAZ-UHFFFAOYSA-N
XLogP2.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one (CID 114851215) is 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one is CCCNCc1ccc(Cl)cc1N1CCNC(=O)C1CC.
What is the InChIKey of 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
The InChIKey is JNTIWWSKVRYGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c1-3-7-18-11-12-5-6-13(17)10-15(12)20-9-8-19-16(21)14(20)4-2/h5-6,10,14,18H,3-4,7-9,11H2,1-2H3,(H,19,21).
What are the key properties of 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one?
4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one has a molecular weight of 309.84 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(propylaminomethyl)phenyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 114851215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).