[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone

C25H27N3O — CID 91938736

IUPAC[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(C)c(C(c2ccccc2)N2CCN(C(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C25H27N3O/c1-19-10-11-20(2)23(17-19)24(21-7-4-3-5-8-21)27-13-15-28(16-14-27)25(29)22-9-6-12-26-18-22/h3-12,17-18,24H,13-16H2,1-2H3
InChIKeyXJWVHIPBLGTGCQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.25
Rot. Bonds4

About [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 91938736) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID91938736
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESCc1ccc(C)c(C(c2ccccc2)N2CCN(C(=O)c3cccnc3)CC2)c1
InChIInChI=1S/C25H27N3O/c1-19-10-11-20(2)23(17-19)24(21-7-4-3-5-8-21)27-13-15-28(16-14-27)25(29)22-9-6-12-26-18-22/h3-12,17-18,24H,13-16H2,1-2H3
InChIKeyXJWVHIPBLGTGCQ-UHFFFAOYSA-N
XLogP4.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91938721
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 97458570
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 97458548
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95756685

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 91938736) is [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone is Cc1ccc(C)c(C(c2ccccc2)N2CCN(C(=O)c3cccnc3)CC2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is XJWVHIPBLGTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-19-10-11-20(2)23(17-19)24(21-7-4-3-5-8-21)27-13-15-28(16-14-27)25(29)22-9-6-12-26-18-22/h3-12,17-18,24H,13-16H2,1-2H3.
What are the key properties of [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 385.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 91938736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).