4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one

C26H29NO2 — CID 121460110

IUPAC4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
SMILESCC(=O)CCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C26H29NO2/c1-19-16-22(17-27-15-14-20(2)28)12-13-26(19)29-18-24-10-7-11-25(21(24)3)23-8-5-4-6-9-23/h4-13,16,27H,14-15,17-18H2,1-3H3
InChIKeyXPASSMHSTYAUCI-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.62
Rot. Bonds9

About 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one

4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one (PubChem CID 121460110) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one.

Molecular Properties

Compound Name4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
PubChem CID121460110
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
SMILESCC(=O)CCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)c(C)c1
InChIInChI=1S/C26H29NO2/c1-19-16-22(17-27-15-14-20(2)28)12-13-26(19)29-18-24-10-7-11-25(21(24)3)23-8-5-4-6-9-23/h4-13,16,27H,14-15,17-18H2,1-3H3
InChIKeyXPASSMHSTYAUCI-UHFFFAOYSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[3-[3-[5-[(2-hydroxyethylamino)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
CID 134240504
4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate
CID 158401153
5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one
CID 157475930
3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoic acid
CID 175023263
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-N-hydroxybenzeneamine oxide
CID 163941886
methyl 3-hydroxy-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]butanoate
CID 175019510
methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
CID 139489829
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
N-benzyl-3-[2-[2-[2-[2-[[6-[(2-methyl-3-phenylphenyl)methoxy]-3-pyridinyl]methylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 175373507
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
CID 134305061
4-[2-(4-ethoxy-3-methylphenyl)ethylamino]butan-2-one
CID 115235921

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one?
The IUPAC name of 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one (CID 121460110) is 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one.
What is the SMILES notation for 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one?
The canonical SMILES for 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one is CC(=O)CCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)c(C)c1.
What is the InChIKey of 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one?
The InChIKey is XPASSMHSTYAUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-19-16-22(17-27-15-14-20(2)28)12-13-26(19)29-18-24-10-7-11-25(21(24)3)23-8-5-4-6-9-23/h4-13,16,27H,14-15,17-18H2,1-3H3.
What are the key properties of 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one?
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one has a molecular weight of 387.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one is sourced from PubChem (CID 121460110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).