(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide

C22H29NO4 — CID 11793595

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
SMILESCC[C@H](C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29NO4/c1-6-18(17-12-13-19(26-4)20(14-17)27-5)22(25)23(3)15(2)21(24)16-10-8-7-9-11-16/h7-15,18,21,24H,6H2,1-5H3/t15-,18-,21+/m0/s1
InChIKeyAZLLBCYMWLJXSF-UQASEVPWSA-N
MW371.48 g/mol
LogP3.78
Rot. Bonds8

About (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide

(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide (PubChem CID 11793595) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
PubChem CID11793595
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
SMILESCC[C@H](C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H29NO4/c1-6-18(17-12-13-19(26-4)20(14-17)27-5)22(25)23(3)15(2)21(24)16-10-8-7-9-11-16/h7-15,18,21,24H,6H2,1-5H3/t15-,18-,21+/m0/s1
InChIKeyAZLLBCYMWLJXSF-UQASEVPWSA-N
XLogP3.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-methoxy-4,5-dimethylphenyl)-N-methylbutanamide
CID 90225512
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
(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
CID 100985394
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2,2-diphenylacetamide
CID 1325933
(2R,3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpentanamide
CID 100922135
methyl (3R,4R)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-3,4-diphenylpentanoate
CID 12025473
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
N-(1-hydroxy-1-phenylpropan-2-yl)-2-methoxy-N-methylbenzamide
CID 54856631
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-phenylbutanamide
CID 72717719
3-bromo-N-(1-hydroxy-1-phenylpropan-2-yl)-4-methoxy-N-methylbenzamide
CID 54856700
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide (CID 11793595) is (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide is CC[C@H](C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
The InChIKey is AZLLBCYMWLJXSF-UQASEVPWSA-N. The full InChI is InChI=1S/C22H29NO4/c1-6-18(17-12-13-19(26-4)20(14-17)27-5)22(25)23(3)15(2)21(24)16-10-8-7-9-11-16/h7-15,18,21,24H,6H2,1-5H3/t15-,18-,21+/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide?
(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide has a molecular weight of 371.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide is sourced from PubChem (CID 11793595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).