[4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone

C28H32N2O — CID 138739971

IUPAC[4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone
SMILESCc1ccc(CN2CCN(C3CCC3)CC2C(=O)c2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C28H32N2O/c1-20-6-9-22(10-7-20)18-30-15-14-29(26-4-3-5-26)19-27(30)28(31)25-13-12-23-16-21(2)8-11-24(23)17-25/h6-13,16-17,26-27H,3-5,14-15,18-19H2,1-2H3
InChIKeyZPQFNUBIBYKWPR-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.38
Rot. Bonds5

About [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone

[4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone (PubChem CID 138739971) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone
PubChem CID138739971
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name[4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone
SMILESCc1ccc(CN2CCN(C3CCC3)CC2C(=O)c2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C28H32N2O/c1-20-6-9-22(10-7-20)18-30-15-14-29(26-4-3-5-26)19-27(30)28(31)25-13-12-23-16-21(2)8-11-24(23)17-25/h6-13,16-17,26-27H,3-5,14-15,18-19H2,1-2H3
InChIKeyZPQFNUBIBYKWPR-UHFFFAOYSA-N
XLogP5.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-cyclobutyl-1-(cyclobutylmethyl)piperazin-2-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 145118733
N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-N-methylbenzamide
CID 25119560
2-[(2S)-1-[(4-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl]ethanol
CID 92666914
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
[(3S,4S)-1-cyclobutyl-4-(2-methylpropyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479211
[(3S,4S)-1-cyclobutyl-4-ethylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479204
2-[(4-methylphenyl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931442
[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 134803397
(1-cyclopentylpiperidin-3-yl)-(6-methylsulfinylnaphthalen-2-yl)methanone
CID 145118573
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
5-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 95863015
4-methoxy-N-[(1R,5R)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467032

Frequently Asked Questions

What is the IUPAC name of [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone?
The IUPAC name of [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone (CID 138739971) is [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone.
What is the SMILES notation for [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone?
The canonical SMILES for [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone is Cc1ccc(CN2CCN(C3CCC3)CC2C(=O)c2ccc3cc(C)ccc3c2)cc1.
What is the InChIKey of [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone?
The InChIKey is ZPQFNUBIBYKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-20-6-9-22(10-7-20)18-30-15-14-29(26-4-3-5-26)19-27(30)28(31)25-13-12-23-16-21(2)8-11-24(23)17-25/h6-13,16-17,26-27H,3-5,14-15,18-19H2,1-2H3.
What are the key properties of [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone?
[4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone has a molecular weight of 412.58 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclobutyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]-(6-methylnaphthalen-2-yl)methanone is sourced from PubChem (CID 138739971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).