4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one

C17H27N3O — CID 64693046

IUPAC4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
SMILESCc1cc(N2CCN(C)C(=O)C2)ccc1CNC(C)(C)C
InChIInChI=1S/C17H27N3O/c1-13-10-15(20-9-8-19(5)16(21)12-20)7-6-14(13)11-18-17(2,3)4/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyAHUGWYLVXYACOU-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.16
Rot. Bonds3

About 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one

4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one (PubChem CID 64693046) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
PubChem CID64693046
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
SMILESCc1cc(N2CCN(C)C(=O)C2)ccc1CNC(C)(C)C
InChIInChI=1S/C17H27N3O/c1-13-10-15(20-9-8-19(5)16(21)12-20)7-6-14(13)11-18-17(2,3)4/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyAHUGWYLVXYACOU-UHFFFAOYSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one (CID 64693046) is 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one is Cc1cc(N2CCN(C)C(=O)C2)ccc1CNC(C)(C)C.
What is the InChIKey of 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
The InChIKey is AHUGWYLVXYACOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13-10-15(20-9-8-19(5)16(21)12-20)7-6-14(13)11-18-17(2,3)4/h6-7,10,18H,8-9,11-12H2,1-5H3.
What are the key properties of 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one has a molecular weight of 289.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(tert-butylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64693046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).