1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone

C31H38N2O — CID 11224817

IUPAC1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C31H38N2O/c1-22(34)33-28-18-17-26(32-20-23-13-15-24(16-14-23)29(2,3)4)19-27(28)31(7,21-30(33,5)6)25-11-9-8-10-12-25/h8-19,32H,20-21H2,1-7H3
InChIKeyXYOCGNMPEQKUES-UHFFFAOYSA-N
MW454.66 g/mol
LogP7.44
Rot. Bonds4

About 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone

1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone (PubChem CID 11224817) has the molecular formula C31H38N2O and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
PubChem CID11224817
Molecular FormulaC31H38N2O
Molecular Weight454.66 g/mol
Exact Mass454.30
IUPAC Name1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C31H38N2O/c1-22(34)33-28-18-17-26(32-20-23-13-15-24(16-14-23)29(2,3)4)19-27(28)31(7,21-30(33,5)6)25-11-9-8-10-12-25/h8-19,32H,20-21H2,1-7H3
InChIKeyXYOCGNMPEQKUES-UHFFFAOYSA-N
XLogP7.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone (CID 11224817) is 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
The InChIKey is XYOCGNMPEQKUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O/c1-22(34)33-28-18-17-26(32-20-23-13-15-24(16-14-23)29(2,3)4)19-27(28)31(7,21-30(33,5)6)25-11-9-8-10-12-25/h8-19,32H,20-21H2,1-7H3.
What are the key properties of 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone?
1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone has a molecular weight of 454.66 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-tert-butylphenyl)methylamino]-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 11224817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).