bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium

C37H42NO4+ — CID 173338561

IUPACbis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium
SMILESCCC(Cc1ccccc1)(C(=O)c1ccc(OC)cc1)[NH+](C)C(CC)(Cc1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C37H41NO4/c1-6-36(26-28-14-10-8-11-15-28,34(39)30-18-22-32(41-4)23-19-30)38(3)37(7-2,27-29-16-12-9-13-17-29)35(40)31-20-24-33(42-5)25-21-31/h8-25H,6-7,26-27H2,1-5H3/p+1
InChIKeyLGZWDAOTENGEDV-UHFFFAOYSA-O
MW564.75 g/mol
LogP6.07
Rot. Bonds14

About bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium

bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium (PubChem CID 173338561) has the molecular formula C37H42NO4+ and a molecular weight of 564.75 g/mol. Its IUPAC name is bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium.

Molecular Properties

Compound Namebis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium
PubChem CID173338561
Molecular FormulaC37H42NO4+
Molecular Weight564.75 g/mol
Exact Mass564.31
IUPAC Namebis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium
SMILESCCC(Cc1ccccc1)(C(=O)c1ccc(OC)cc1)[NH+](C)C(CC)(Cc1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C37H41NO4/c1-6-36(26-28-14-10-8-11-15-28,34(39)30-18-22-32(41-4)23-19-30)38(3)37(7-2,27-29-16-12-9-13-17-29)35(40)31-20-24-33(42-5)25-21-31/h8-25H,6-7,26-27H2,1-5H3/p+1
InChIKeyLGZWDAOTENGEDV-UHFFFAOYSA-O
XLogP6.07
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
[(2S)-2-benzyl-1-(4-morpholin-4-ylphenyl)-1-oxobutan-2-yl]-dimethylazanium
CID 6966491
2-(4-methoxyphenyl)-1-phenylbutan-2-ol
CID 79008309
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate
CID 132545871
but-2-enedioic acid;2-(4-methoxyphenyl)-1-phenylpropan-2-amine
CID 67712155
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671

Frequently Asked Questions

What is the IUPAC name of bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium?
The IUPAC name of bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium (CID 173338561) is bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium.
What is the SMILES notation for bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium?
The canonical SMILES for bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium is CCC(Cc1ccccc1)(C(=O)c1ccc(OC)cc1)[NH+](C)C(CC)(Cc1ccccc1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium?
The InChIKey is LGZWDAOTENGEDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H41NO4/c1-6-36(26-28-14-10-8-11-15-28,34(39)30-18-22-32(41-4)23-19-30)38(3)37(7-2,27-29-16-12-9-13-17-29)35(40)31-20-24-33(42-5)25-21-31/h8-25H,6-7,26-27H2,1-5H3/p+1.
What are the key properties of bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium?
bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium has a molecular weight of 564.75 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium is sourced from PubChem (CID 173338561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).