6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one

C34H46N2O2 — CID 143822643

IUPAC6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(C)(C)C(CCC3=CCCC=CN3)CC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H46N2O2/c1-33(2,3)27-15-13-26(14-16-27)31-24-28(17-18-29-10-8-7-9-22-35-29)34(4,5)32(37)36(31)23-21-25-11-19-30(38-6)20-12-25/h9-16,19-20,22,28,31,35H,7-8,17-18,21,23-24H2,1-6H3
InChIKeySVEVLDVFEGYDRW-UHFFFAOYSA-N
MW514.75 g/mol
LogP7.71
Rot. Bonds8

About 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one

6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one (PubChem CID 143822643) has the molecular formula C34H46N2O2 and a molecular weight of 514.75 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one
PubChem CID143822643
Molecular FormulaC34H46N2O2
Molecular Weight514.75 g/mol
Exact Mass514.36
IUPAC Name6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(C)(C)C(CCC3=CCCC=CN3)CC2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H46N2O2/c1-33(2,3)27-15-13-26(14-16-27)31-24-28(17-18-29-10-8-7-9-22-35-29)34(4,5)32(37)36(31)23-21-25-11-19-30(38-6)20-12-25/h9-16,19-20,22,28,31,35H,7-8,17-18,21,23-24H2,1-6H3
InChIKeySVEVLDVFEGYDRW-UHFFFAOYSA-N
XLogP7.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one with MolForge

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Related Compounds

1-(benzylamino)-4-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]imidazolidin-2-one
CID 25015934
4-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-(sulfamoylamino)imidazolidine
CID 25017496
2-(4-tert-butylphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-(2-methylpropyl)imidazolidin-4-one
CID 68733440
2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 68868109
2-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 4788849
(2S)-2-(4-methoxyphenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 720979
(2S)-2-(4-tert-butylphenyl)-3-[2-(4-ethylphenyl)ethyl]-1,3-diazaspiro[4.4]nonan-4-one
CID 143822946
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719148
(2R)-2-(4-tert-butylphenyl)-1-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]imidazolidin-4-one;ethane;ethanol
CID 143822788
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719149
(3R,5S)-5-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-6,6-dimethylpiperidin-2-one
CID 162351732
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719111

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one?
The IUPAC name of 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one (CID 143822643) is 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one?
The canonical SMILES for 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one is COc1ccc(CCN2C(=O)C(C)(C)C(CCC3=CCCC=CN3)CC2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one?
The InChIKey is SVEVLDVFEGYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O2/c1-33(2,3)27-15-13-26(14-16-27)31-24-28(17-18-29-10-8-7-9-22-35-29)34(4,5)32(37)36(31)23-21-25-11-19-30(38-6)20-12-25/h9-16,19-20,22,28,31,35H,7-8,17-18,21,23-24H2,1-6H3.
What are the key properties of 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one?
6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one has a molecular weight of 514.75 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-4-[2-(4,5-dihydro-1H-azepin-2-yl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylpiperidin-2-one is sourced from PubChem (CID 143822643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).