6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one

C37H48N2O2 — CID 54367047

IUPAC6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one
SMILESCc1ccccc1C(=O)CCCCCC1CN(Cc2ccccc2)CCN1CCCCCC(=O)c1ccccc1C
InChIInChI=1S/C37H48N2O2/c1-30-16-11-13-21-34(30)36(40)23-9-4-8-20-33-29-38(28-32-18-6-3-7-19-32)26-27-39(33)25-15-5-10-24-37(41)35-22-14-12-17-31(35)2/h3,6-7,11-14,16-19,21-22,33H,4-5,8-10,15,20,23-29H2,1-2H3
InChIKeyUQNFHGFBGZUWQG-UHFFFAOYSA-N
MW552.80 g/mol
LogP8.07
Rot. Bonds16

About 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one

6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one (PubChem CID 54367047) has the molecular formula C37H48N2O2 and a molecular weight of 552.80 g/mol. Its IUPAC name is 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one
PubChem CID54367047
Molecular FormulaC37H48N2O2
Molecular Weight552.80 g/mol
Exact Mass552.37
IUPAC Name6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one
SMILESCc1ccccc1C(=O)CCCCCC1CN(Cc2ccccc2)CCN1CCCCCC(=O)c1ccccc1C
InChIInChI=1S/C37H48N2O2/c1-30-16-11-13-21-34(30)36(40)23-9-4-8-20-33-29-38(28-32-18-6-3-7-19-32)26-27-39(33)25-15-5-10-24-37(41)35-22-14-12-17-31(35)2/h3,6-7,11-14,16-19,21-22,33H,4-5,8-10,15,20,23-29H2,1-2H3
InChIKeyUQNFHGFBGZUWQG-UHFFFAOYSA-N
XLogP8.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one with MolForge

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Related Compounds

4-[(S)-[(2S,5R)-2,5-Dimethyl-4-(2-propenyl)-1-piperazinyl]phenylmethyl]-N,N-diethylbenzamide
CID 6604878
[4-(9H-fluoren-9-yl)piperazin-1-yl]-phenyl-methanone
CID 8366407
ZM-39923
CID 3797
2-(4-Benzylpiperazin-1-yl)-2-phenyl-1H-indene-1,3(2H)-dione
CID 8088007
1-Benzyl-4-(4-oxo-4-phenylbutyl)piperidine Hydrochloride
CID 14553361
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(2-naphthyl)ethane-1,2-dione
CID 5280315
Dpi-221
CID 9891642
1-Propanone, 3,3'-(1,4-piperazinediyl)bis(2-methyl-1-phenyl-
CID 97802
3-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 11407131
2-(4-Benzyl-piperazin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 11407133
1'-Benzylspiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
CID 45261757
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775

Frequently Asked Questions

What is the IUPAC name of 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one?
The IUPAC name of 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one (CID 54367047) is 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one.
What is the SMILES notation for 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one?
The canonical SMILES for 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one is Cc1ccccc1C(=O)CCCCCC1CN(Cc2ccccc2)CCN1CCCCCC(=O)c1ccccc1C.
What is the InChIKey of 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one?
The InChIKey is UQNFHGFBGZUWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O2/c1-30-16-11-13-21-34(30)36(40)23-9-4-8-20-33-29-38(28-32-18-6-3-7-19-32)26-27-39(33)25-15-5-10-24-37(41)35-22-14-12-17-31(35)2/h3,6-7,11-14,16-19,21-22,33H,4-5,8-10,15,20,23-29H2,1-2H3.
What are the key properties of 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one?
6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one has a molecular weight of 552.80 g/mol, XLogP of 8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one is sourced from PubChem (CID 54367047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).