1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone

C24H31N3O2 — CID 113079057

IUPAC1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCC1CCN(c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C24H31N3O2/c1-20-11-13-25(14-12-20)21-7-9-22(10-8-21)26-15-17-27(18-16-26)24(28)19-29-23-5-3-2-4-6-23/h2-10,20H,11-19H2,1H3
InChIKeyNLYLKDDFBLADCF-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.65
Rot. Bonds5

About 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 113079057) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID113079057
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCC1CCN(c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C24H31N3O2/c1-20-11-13-25(14-12-20)21-7-9-22(10-8-21)26-15-17-27(18-16-26)24(28)19-29-23-5-3-2-4-6-23/h2-10,20H,11-19H2,1H3
InChIKeyNLYLKDDFBLADCF-UHFFFAOYSA-N
XLogP3.65
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
1-[4-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 50827749
2-phenoxy-1-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]ethanone
CID 113077730
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 55756147
N-cyclopropyl-N-(4-methylcyclohexyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55632173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone (CID 113079057) is 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone is CC1CCN(c2ccc(N3CCN(C(=O)COc4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is NLYLKDDFBLADCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-20-11-13-25(14-12-20)21-7-9-22(10-8-21)26-15-17-27(18-16-26)24(28)19-29-23-5-3-2-4-6-23/h2-10,20H,11-19H2,1H3.
What are the key properties of 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 393.53 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 113079057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).