[4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate

C27H32N2O2 — CID 174436676

IUPAC[4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccccc2)CC1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H32N2O2/c1-27(2,3)26(30)31-29-16-15-28(19-21-9-5-4-6-10-21)20-25(29)18-22-13-14-23-11-7-8-12-24(23)17-22/h4-14,17,25H,15-16,18-20H2,1-3H3
InChIKeyCAMPITMLASKXKY-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.07
Rot. Bonds5

About [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174436676) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174436676
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name[4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(Cc2ccccc2)CC1Cc1ccc2ccccc2c1
InChIInChI=1S/C27H32N2O2/c1-27(2,3)26(30)31-29-16-15-28(19-21-9-5-4-6-10-21)20-25(29)18-22-13-14-23-11-7-8-12-24(23)17-22/h4-14,17,25H,15-16,18-20H2,1-3H3
InChIKeyCAMPITMLASKXKY-UHFFFAOYSA-N
XLogP5.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
CID 69418415
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
[3,5-bis(trifluoromethyl)phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 21077143
[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175233181
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
[4-[(4-chlorophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174742092
1-benzyl-3-(2-naphthalen-2-ylethyl)pyrrolidine
CID 71090508
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 139757452
(5-benzyl-2-ethyl-4-oxopiperidin-1-yl) 2,2-dimethylpropanoate
CID 174584805
[4-[(4-bromophenyl)methyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174733919

Frequently Asked Questions

What is the IUPAC name of [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174436676) is [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(Cc2ccccc2)CC1Cc1ccc2ccccc2c1.
What is the InChIKey of [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is CAMPITMLASKXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-27(2,3)26(30)31-29-16-15-28(19-21-9-5-4-6-10-21)20-25(29)18-22-13-14-23-11-7-8-12-24(23)17-22/h4-14,17,25H,15-16,18-20H2,1-3H3.
What are the key properties of [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 416.57 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-2-(naphthalen-2-ylmethyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174436676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).