[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone

C25H33N3O — CID 68730574

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CNCC[C@H]3c3ccccc3C)CC2)c1
InChIInChI=1S/C25H33N3O/c1-18-8-9-20(3)24(16-18)27-12-14-28(15-13-27)25(29)23-17-26-11-10-22(23)21-7-5-4-6-19(21)2/h4-9,16,22-23,26H,10-15,17H2,1-3H3/t22-,23+/m0/s1
InChIKeyDEDCPFDCJULDPB-XZOQPEGZSA-N
MW391.56 g/mol
LogP3.65
Rot. Bonds3

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone (PubChem CID 68730574) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
PubChem CID68730574
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CNCC[C@H]3c3ccccc3C)CC2)c1
InChIInChI=1S/C25H33N3O/c1-18-8-9-20(3)24(16-18)27-12-14-28(15-13-27)25(29)23-17-26-11-10-22(23)21-7-5-4-6-19(21)2/h4-9,16,22-23,26H,10-15,17H2,1-3H3/t22-,23+/m0/s1
InChIKeyDEDCPFDCJULDPB-XZOQPEGZSA-N
XLogP3.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylphenyl)piperazin-1-yl]-(4-methylpyrrolidin-3-yl)methanone
CID 63716005
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
CID 68729570
[4-(2-methylphenyl)piperazin-1-yl]-(4-phenylpyrrolidin-3-yl)methanone
CID 42680025
4-(2-methylphenyl)piperidine-3-carboxylate
CID 23157120
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 174715922
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[2-(2-chlorophenyl)cyclopropyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112806323
1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine
CID 59666150
[4-(2-methylphenyl)piperazin-1-yl]-[4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanone
CID 42825253
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone
CID 53086411

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone (CID 68730574) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CNCC[C@H]3c3ccccc3C)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone?
The InChIKey is DEDCPFDCJULDPB-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O/c1-18-8-9-20(3)24(16-18)27-12-14-28(15-13-27)25(29)23-17-26-11-10-22(23)21-7-5-4-6-19(21)2/h4-9,16,22-23,26H,10-15,17H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone has a molecular weight of 391.56 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone is sourced from PubChem (CID 68730574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).