3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one

C29H32N2O2 — CID 166632914

IUPAC3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C29H32N2O2/c1-29(2,3)25-13-9-21(10-14-25)18-31(19-22-11-15-26(33-4)16-12-22)20-24-17-23-7-5-6-8-27(23)30-28(24)32/h5-17H,18-20H2,1-4H3,(H,30,32)
InChIKeySAEGHCIGGMNDNI-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.04
Rot. Bonds7

About 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one

3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 166632914) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
PubChem CID166632914
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C29H32N2O2/c1-29(2,3)25-13-9-21(10-14-25)18-31(19-22-11-15-26(33-4)16-12-22)20-24-17-23-7-5-6-8-27(23)30-28(24)32/h5-17H,18-20H2,1-4H3,(H,30,32)
InChIKeySAEGHCIGGMNDNI-UHFFFAOYSA-N
XLogP6.04
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171472
3-[(N-ethyl-4-methoxyanilino)methyl]-1H-quinolin-2-one
CID 23607643
7-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171486
6-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171585
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170678
3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1H-quinolin-2-one
CID 111122564
3-[[(4-methoxyphenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464033
3-[[[4-(diethylaminomethyl)phenyl]methylamino]methyl]-1H-quinolin-2-one
CID 119136099
(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate
CID 946725
2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1165045
N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1170524
N-benzyl-2-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 2038527

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one (CID 166632914) is 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one is COc1ccc(CN(Cc2ccc(C(C)(C)C)cc2)Cc2cc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is SAEGHCIGGMNDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-29(2,3)25-13-9-21(10-14-25)18-31(19-22-11-15-26(33-4)16-12-22)20-24-17-23-7-5-6-8-27(23)30-28(24)32/h5-17H,18-20H2,1-4H3,(H,30,32).
What are the key properties of 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one?
3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 440.59 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 166632914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).