4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one

C12H16ClN3O — CID 114064599

IUPAC4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one
SMILESCNCc1ccc(N2CCNC(=O)C2)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-14-7-9-2-3-10(6-11(9)13)16-5-4-15-12(17)8-16/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,17)
InChIKeySLERLFZYRLHOHR-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.00
Rot. Bonds3

About 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one

4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one (PubChem CID 114064599) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one
PubChem CID114064599
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one
SMILESCNCc1ccc(N2CCNC(=O)C2)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-14-7-9-2-3-10(6-11(9)13)16-5-4-15-12(17)8-16/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,17)
InChIKeySLERLFZYRLHOHR-UHFFFAOYSA-N
XLogP1.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-(methylaminomethyl)phenyl]piperazin-2-one
CID 106530760
4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
CID 65361647
4-(4-ethylphenyl)piperazin-2-one
CID 117005105
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 55145830
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 43281162
4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
CID 65366483
2-amino-N-methyl-4-(3-oxopiperazin-1-yl)benzenesulfonamide
CID 80646358
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
4-[6-[1-(methylamino)propyl]-3-pyridinyl]piperazin-2-one
CID 112584096
4-(3-cyclopropyl-4-methylphenyl)piperazin-2-one
CID 155722146
6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55681414

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one?
The IUPAC name of 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one (CID 114064599) is 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one.
What is the SMILES notation for 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one?
The canonical SMILES for 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one is CNCc1ccc(N2CCNC(=O)C2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one?
The InChIKey is SLERLFZYRLHOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-14-7-9-2-3-10(6-11(9)13)16-5-4-15-12(17)8-16/h2-3,6,14H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one?
4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(methylaminomethyl)phenyl]piperazin-2-one is sourced from PubChem (CID 114064599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).