(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide

C24H31NO5 — CID 100985394

IUPAC(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
SMILESC=CC[C@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31NO5/c1-7-11-19(18-14-20(28-4)23(30-6)21(15-18)29-5)24(27)25(3)16(2)22(26)17-12-9-8-10-13-17/h7-10,12-16,19,22,26H,1,11H2,2-6H3/t16-,19+,22+/m1/s1
InChIKeyXPJFSAJEXFQIKQ-WVBUVRCRSA-N
MW413.51 g/mol
LogP3.95
Rot. Bonds10

About (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide

(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide (PubChem CID 100985394) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
PubChem CID100985394
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
SMILESC=CC[C@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31NO5/c1-7-11-19(18-14-20(28-4)23(30-6)21(15-18)29-5)24(27)25(3)16(2)22(26)17-12-9-8-10-13-17/h7-10,12-16,19,22,26H,1,11H2,2-6H3/t16-,19+,22+/m1/s1
InChIKeyXPJFSAJEXFQIKQ-WVBUVRCRSA-N
XLogP3.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 100985395
(2S)-2-(3,4-dimethoxyphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbutanamide
CID 11793595
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-methoxy-4,5-dimethylphenyl)-N-methylbutanamide
CID 90225512
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide
CID 89060365
(2S,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenyl-2-prop-2-enylhexanamide
CID 102384838
2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 67252130
2-(3,4-dimethoxy-5-methylphenyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
CID 122595148
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
CID 100985396
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylprop-2-enamide
CID 11413337

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide?
The IUPAC name of (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide (CID 100985394) is (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide.
What is the SMILES notation for (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide?
The canonical SMILES for (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide is C=CC[C@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide?
The InChIKey is XPJFSAJEXFQIKQ-WVBUVRCRSA-N. The full InChI is InChI=1S/C24H31NO5/c1-7-11-19(18-14-20(28-4)23(30-6)21(15-18)29-5)24(27)25(3)16(2)22(26)17-12-9-8-10-13-17/h7-10,12-16,19,22,26H,1,11H2,2-6H3/t16-,19+,22+/m1/s1.
What are the key properties of (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide?
(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide has a molecular weight of 413.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide is sourced from PubChem (CID 100985394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).