3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one

C17H27N3O — CID 63602571

IUPAC3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C17H27N3O/c1-5-16-17(21)18-8-9-20(16)15-7-6-14(13(4)10-15)11-19-12(2)3/h6-7,10,12,16,19H,5,8-9,11H2,1-4H3,(H,18,21)
InChIKeyJPTZJSXZFFMJFL-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.21
Rot. Bonds5

About 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one

3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one (PubChem CID 63602571) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
PubChem CID63602571
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C17H27N3O/c1-5-16-17(21)18-8-9-20(16)15-7-6-14(13(4)10-15)11-19-12(2)3/h6-7,10,12,16,19H,5,8-9,11H2,1-4H3,(H,18,21)
InChIKeyJPTZJSXZFFMJFL-UHFFFAOYSA-N
XLogP2.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one (CID 63602571) is 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one is CCC1C(=O)NCCN1c1ccc(CNC(C)C)c(C)c1.
What is the InChIKey of 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
The InChIKey is JPTZJSXZFFMJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-16-17(21)18-8-9-20(16)15-7-6-14(13(4)10-15)11-19-12(2)3/h6-7,10,12,16,19H,5,8-9,11H2,1-4H3,(H,18,21).
What are the key properties of 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one?
3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one has a molecular weight of 289.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-methyl-4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 63602571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).