2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone

C30H36N2O — CID 46179630

IUPAC2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(Nc2ccccc2)C(=O)N2CCCCC2Cc2ccccc2)cc1
InChIInChI=1S/C30H36N2O/c1-30(2,3)25-19-17-24(18-20-25)28(31-26-14-8-5-9-15-26)29(33)32-21-11-10-16-27(32)22-23-12-6-4-7-13-23/h4-9,12-15,17-20,27-28,31H,10-11,16,21-22H2,1-3H3
InChIKeyYJBDIQFEMNLIPU-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.76
Rot. Bonds6

About 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone

2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone (PubChem CID 46179630) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone
PubChem CID46179630
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone
SMILESCC(C)(C)c1ccc(C(Nc2ccccc2)C(=O)N2CCCCC2Cc2ccccc2)cc1
InChIInChI=1S/C30H36N2O/c1-30(2,3)25-19-17-24(18-20-25)28(31-26-14-8-5-9-15-26)29(33)32-21-11-10-16-27(32)22-23-12-6-4-7-13-23/h4-9,12-15,17-20,27-28,31H,10-11,16,21-22H2,1-3H3
InChIKeyYJBDIQFEMNLIPU-UHFFFAOYSA-N
XLogP6.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-benzylazepane-1-carboxylate
CID 102314657
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 71580355
1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
CID 159719020
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
2-anilino-1-(2-pyridin-2-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46178982
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
2-(4-tert-butylanilino)-N-cyclopropyl-2-phenylacetamide
CID 60597929
2-amino-1-(2-benzylpyrrolidin-1-yl)hexan-1-one
CID 60938876

Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone?
The IUPAC name of 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone (CID 46179630) is 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone.
What is the SMILES notation for 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone?
The canonical SMILES for 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone is CC(C)(C)c1ccc(C(Nc2ccccc2)C(=O)N2CCCCC2Cc2ccccc2)cc1.
What is the InChIKey of 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone?
The InChIKey is YJBDIQFEMNLIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O/c1-30(2,3)25-19-17-24(18-20-25)28(31-26-14-8-5-9-15-26)29(33)32-21-11-10-16-27(32)22-23-12-6-4-7-13-23/h4-9,12-15,17-20,27-28,31H,10-11,16,21-22H2,1-3H3.
What are the key properties of 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone?
2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone has a molecular weight of 440.63 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-(2-benzylpiperidin-1-yl)-2-(4-tert-butylphenyl)ethanone is sourced from PubChem (CID 46179630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).