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

C16H23N3O — CID 64694312

IUPAC4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
SMILESCc1cc(N2CCN(C)C(=O)C2)ccc1CNC1CC1
InChIInChI=1S/C16H23N3O/c1-12-9-15(19-8-7-18(2)16(20)11-19)6-3-13(12)10-17-14-4-5-14/h3,6,9,14,17H,4-5,7-8,10-11H2,1-2H3
InChIKeyQRXBFFUPTBNJIL-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.53
Rot. Bonds4

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

4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one (PubChem CID 64694312) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
PubChem CID64694312
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one
SMILESCc1cc(N2CCN(C)C(=O)C2)ccc1CNC1CC1
InChIInChI=1S/C16H23N3O/c1-12-9-15(19-8-7-18(2)16(20)11-19)6-3-13(12)10-17-14-4-5-14/h3,6,9,14,17H,4-5,7-8,10-11H2,1-2H3
InChIKeyQRXBFFUPTBNJIL-UHFFFAOYSA-N
XLogP1.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.53
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'}

Analyze 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one (CID 64694312) is 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one is Cc1cc(N2CCN(C)C(=O)C2)ccc1CNC1CC1.
What is the InChIKey of 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
The InChIKey is QRXBFFUPTBNJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-9-15(19-8-7-18(2)16(20)11-19)6-3-13(12)10-17-14-4-5-14/h3,6,9,14,17H,4-5,7-8,10-11H2,1-2H3.
What are the key properties of 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one?
4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one has a molecular weight of 273.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64694312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).