1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone

C21H27N3O2 — CID 108996776

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CNCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-17-4-3-5-18(14-17)15-22-16-21(25)24-12-10-23(11-13-24)19-6-8-20(26-2)9-7-19/h3-9,14,22H,10-13,15-16H2,1-2H3
InChIKeyXUHGVUWHVICQHJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.44
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone (PubChem CID 108996776) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
PubChem CID108996776
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CNCc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-17-4-3-5-18(14-17)15-22-16-21(25)24-12-10-23(11-13-24)19-6-8-20(26-2)9-7-19/h3-9,14,22H,10-13,15-16H2,1-2H3
InChIKeyXUHGVUWHVICQHJ-UHFFFAOYSA-N
XLogP2.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone
CID 108996744
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methylphenyl)-2-oxoacetamide
CID 113097939
2-(4-methoxyphenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112994410
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methylamino]ethanone
CID 108998529
2-[(6-methoxynaphthalen-2-yl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56799660
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996020

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone (CID 108996776) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone is COc1ccc(N2CCN(C(=O)CNCc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone?
The InChIKey is XUHGVUWHVICQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-4-3-5-18(14-17)15-22-16-21(25)24-12-10-23(11-13-24)19-6-8-20(26-2)9-7-19/h3-9,14,22H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(3-methylphenyl)methylamino]ethanone is sourced from PubChem (CID 108996776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).