1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one

C29H36N2O — CID 15581673

IUPAC1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one
SMILESCC(C)(C)c1cc(C(=O)CCC2CCN(CCc3ccccc3)CC2)c2ccccc2n1
InChIInChI=1S/C29H36N2O/c1-29(2,3)28-21-25(24-11-7-8-12-26(24)30-28)27(32)14-13-23-16-19-31(20-17-23)18-15-22-9-5-4-6-10-22/h4-12,21,23H,13-20H2,1-3H3
InChIKeyWFBMBPDMKCHKOW-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.45
Rot. Bonds7

About 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one

1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one (PubChem CID 15581673) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one
PubChem CID15581673
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one
SMILESCC(C)(C)c1cc(C(=O)CCC2CCN(CCc3ccccc3)CC2)c2ccccc2n1
InChIInChI=1S/C29H36N2O/c1-29(2,3)28-21-25(24-11-7-8-12-26(24)30-28)27(32)14-13-23-16-19-31(20-17-23)18-15-22-9-5-4-6-10-22/h4-12,21,23H,13-20H2,1-3H3
InChIKeyWFBMBPDMKCHKOW-UHFFFAOYSA-N
XLogP6.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one with MolForge

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Related Compounds

1,4-bis(2-phenylethyl)piperidine
CID 86059939
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
3-[1-[[3-(fluoromethyl)phenyl]methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10069100
3-(1-benzylpiperidin-4-yl)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 10292083
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylindazole-3-carboxamide
CID 24946469
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindol-3-yl)propan-1-one
CID 10429753
3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139023691
N-benzyl-1-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide
CID 92637488
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
2-(1-methylazetidin-3-yl)-1-(2-phenylquinolin-4-yl)ethanone
CID 160950285

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one (CID 15581673) is 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one is CC(C)(C)c1cc(C(=O)CCC2CCN(CCc3ccccc3)CC2)c2ccccc2n1.
What is the InChIKey of 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one?
The InChIKey is WFBMBPDMKCHKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O/c1-29(2,3)28-21-25(24-11-7-8-12-26(24)30-28)27(32)14-13-23-16-19-31(20-17-23)18-15-22-9-5-4-6-10-22/h4-12,21,23H,13-20H2,1-3H3.
What are the key properties of 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one?
1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one has a molecular weight of 428.62 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylquinolin-4-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 15581673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).