3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one

C21H27NO3 — CID 126654781

IUPAC3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one
SMILESCC(C)Nc1cccc(Oc2ccc(COCC(=O)C(C)C)cc2)c1
InChIInChI=1S/C21H27NO3/c1-15(2)21(23)14-24-13-17-8-10-19(11-9-17)25-20-7-5-6-18(12-20)22-16(3)4/h5-12,15-16,22H,13-14H2,1-4H3
InChIKeyYGZBABQRODFETM-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.04
Rot. Bonds9

About 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one

3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one (PubChem CID 126654781) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one
PubChem CID126654781
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one
SMILESCC(C)Nc1cccc(Oc2ccc(COCC(=O)C(C)C)cc2)c1
InChIInChI=1S/C21H27NO3/c1-15(2)21(23)14-24-13-17-8-10-19(11-9-17)25-20-7-5-6-18(12-20)22-16(3)4/h5-12,15-16,22H,13-14H2,1-4H3
InChIKeyYGZBABQRODFETM-UHFFFAOYSA-N
XLogP5.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline
CID 126671348
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]acetamide
CID 58523230
3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-methylaniline
CID 134583052
1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
2-methyl-1-[3-(4-propan-2-ylphenoxy)anilino]propan-1-ol
CID 129035187
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
N,N-dimethyl-2-(3-phenoxyanilino)propanamide
CID 60671864
3-methoxy-2-(3-phenoxyanilino)propanoic acid
CID 103243354
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
2-methyl-N-(3-phenoxyphenyl)butanamide
CID 53364670
N-[3-oxo-4-(4-phenoxyphenyl)-1-phenylmethoxybutan-2-yl]hexanamide
CID 58523151

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one (CID 126654781) is 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one is CC(C)Nc1cccc(Oc2ccc(COCC(=O)C(C)C)cc2)c1.
What is the InChIKey of 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one?
The InChIKey is YGZBABQRODFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)21(23)14-24-13-17-8-10-19(11-9-17)25-20-7-5-6-18(12-20)22-16(3)4/h5-12,15-16,22H,13-14H2,1-4H3.
What are the key properties of 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one?
3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one has a molecular weight of 341.45 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one is sourced from PubChem (CID 126654781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).