acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one

C22H29NO5S — CID 13372462

IUPACacetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one
SMILESCC(=O)O.COc1ccc(CC(C)NC(C)C(=O)c2ccc(O)c(SC)c2)cc1
InChIInChI=1S/C20H25NO3S.C2H4O2/c1-13(11-15-5-8-17(24-3)9-6-15)21-14(2)20(23)16-7-10-18(22)19(12-16)25-4;1-2(3)4/h5-10,12-14,21-22H,11H2,1-4H3;1H3,(H,3,4)
InChIKeyIJJKZFMNJQPVIK-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.01
Rot. Bonds8

About acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one

acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one (PubChem CID 13372462) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one.

Molecular Properties

Compound Nameacetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one
PubChem CID13372462
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Nameacetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one
SMILESCC(=O)O.COc1ccc(CC(C)NC(C)C(=O)c2ccc(O)c(SC)c2)cc1
InChIInChI=1S/C20H25NO3S.C2H4O2/c1-13(11-15-5-8-17(24-3)9-6-15)21-14(2)20(23)16-7-10-18(22)19(12-16)25-4;1-2(3)4/h5-10,12-14,21-22H,11H2,1-4H3;1H3,(H,3,4)
InChIKeyIJJKZFMNJQPVIK-UHFFFAOYSA-N
XLogP4.01
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one with MolForge

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Related Compounds

1-(3-amino-4-hydroxyphenyl)-2-hydroxy-3-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one
CID 141230436
methyl (2S)-2-[1-(4-methoxyphenyl)propan-2-ylamino]-3-methylbutanoate
CID 43508849
6-methoxy-N-(1-phenylpropan-2-yl)naphthalene-2-carboxamide
CID 142841274
4-[2-[1-(4-methoxyphenyl)ethylamino]propyl]phenol
CID 81337841
methyl 4-[1-(4-methoxyphenyl)propan-2-yloxy]benzoate
CID 86053961
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
5-[[3-(4-methoxyphenyl)-2-methylpropyl]carbamoyl]furan-3-carboxylic acid
CID 120551585
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-(butan-2-ylamino)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 82100905
2-[1-(4-methoxyphenyl)propan-2-ylamino]-N,N-dimethylacetamide
CID 43508841

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one?
The IUPAC name of acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one (CID 13372462) is acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one.
What is the SMILES notation for acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one?
The canonical SMILES for acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one is CC(=O)O.COc1ccc(CC(C)NC(C)C(=O)c2ccc(O)c(SC)c2)cc1.
What is the InChIKey of acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one?
The InChIKey is IJJKZFMNJQPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S.C2H4O2/c1-13(11-15-5-8-17(24-3)9-6-15)21-14(2)20(23)16-7-10-18(22)19(12-16)25-4;1-2(3)4/h5-10,12-14,21-22H,11H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one?
acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one has a molecular weight of 419.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(4-hydroxy-3-methylsulfanylphenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]propan-1-one is sourced from PubChem (CID 13372462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).