2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone

C25H33N3O — CID 113079066

IUPAC2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(N4CCC(C)CC4)cc3)CC2)c1
InChIInChI=1S/C25H33N3O/c1-20-10-12-26(13-11-20)23-6-8-24(9-7-23)27-14-16-28(17-15-27)25(29)19-22-5-3-4-21(2)18-22/h3-9,18,20H,10-17,19H2,1-2H3
InChIKeyUAYPBLPXKXJJSM-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.12
Rot. Bonds4

About 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone

2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone (PubChem CID 113079066) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
PubChem CID113079066
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(N4CCC(C)CC4)cc3)CC2)c1
InChIInChI=1S/C25H33N3O/c1-20-10-12-26(13-11-20)23-6-8-24(9-7-23)27-14-16-28(17-15-27)25(29)19-22-5-3-4-21(2)18-22/h3-9,18,20H,10-17,19H2,1-2H3
InChIKeyUAYPBLPXKXJJSM-UHFFFAOYSA-N
XLogP4.12
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
5-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-1H-pyridin-2-one
CID 110735976
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone (CID 113079066) is 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCN(c3ccc(N4CCC(C)CC4)cc3)CC2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is UAYPBLPXKXJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-20-10-12-26(13-11-20)23-6-8-24(9-7-23)27-14-16-28(17-15-27)25(29)19-22-5-3-4-21(2)18-22/h3-9,18,20H,10-17,19H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone?
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 391.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 113079066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).