1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone

C14H21N3O — CID 43280986

IUPAC1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESCNCc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C14H21N3O/c1-12(18)16-7-9-17(10-8-16)14-5-3-13(4-6-14)11-15-2/h3-6,15H,7-11H2,1-2H3
InChIKeyCOCTYHXQIRVMDC-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.07
Rot. Bonds3

About 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 43280986) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID43280986
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESCNCc1ccc(N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C14H21N3O/c1-12(18)16-7-9-17(10-8-16)14-5-3-13(4-6-14)11-15-2/h3-6,15H,7-11H2,1-2H3
InChIKeyCOCTYHXQIRVMDC-UHFFFAOYSA-N
XLogP1.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.07
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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Related Compounds

1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 174657242
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
1-[4-[3-fluoro-5-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 106530754
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
CID 170451593
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 62368802
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone (CID 43280986) is 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone is CNCc1ccc(N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is COCTYHXQIRVMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-12(18)16-7-9-17(10-8-16)14-5-3-13(4-6-14)11-15-2/h3-6,15H,7-11H2,1-2H3.
What are the key properties of 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 43280986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).