2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

C21H27NO4 — CID 122595148

IUPAC2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
SMILESCOc1cc(CC(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc(C)c1OC
InChIInChI=1S/C21H27NO4/c1-14-11-16(12-18(25-4)21(14)26-5)13-19(23)22(3)15(2)20(24)17-9-7-6-8-10-17/h6-12,15,20,24H,13H2,1-5H3/t15-,20+/m0/s1
InChIKeyDGAGMFPPLPWISU-MGPUTAFESA-N
MW357.45 g/mol
LogP3.14
Rot. Bonds7

About 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide

2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide (PubChem CID 122595148) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
PubChem CID122595148
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
SMILESCOc1cc(CC(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc(C)c1OC
InChIInChI=1S/C21H27NO4/c1-14-11-16(12-18(25-4)21(14)26-5)13-19(23)22(3)15(2)20(24)17-9-7-6-8-10-17/h6-12,15,20,24H,13H2,1-5H3/t15-,20+/m0/s1
InChIKeyDGAGMFPPLPWISU-MGPUTAFESA-N
XLogP3.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide;(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)butanamide;methane
CID 158910515
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-phenylacetamide
CID 54856748
2-(4-bromo-2,6-dimethylphenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856630
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
CID 100985394
2-(2,3-dimethylphenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856919
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-methoxy-4,5-dimethylphenyl)-N-methylbutanamide
CID 90225512
(3R)-3-(3,5-dimethoxyphenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11349310
N-benzhydryl-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 8918889
N-(1-hydroxy-1-phenylpropan-2-yl)-2-methoxy-N-methylbenzamide
CID 54856631
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide (CID 122595148) is 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide is COc1cc(CC(=O)N(C)[C@@H](C)[C@@H](O)c2ccccc2)cc(C)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
The InChIKey is DGAGMFPPLPWISU-MGPUTAFESA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-11-16(12-18(25-4)21(14)26-5)13-19(23)22(3)15(2)20(24)17-9-7-6-8-10-17/h6-12,15,20,24H,13H2,1-5H3/t15-,20+/m0/s1.
What are the key properties of 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide?
2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide has a molecular weight of 357.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide is sourced from PubChem (CID 122595148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).