(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide

C22H25NO4 — CID 100985395

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
SMILESC=CC[C@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25NO4/c1-4-8-18(17-11-12-19-20(13-17)27-14-26-19)22(25)23(3)15(2)21(24)16-9-6-5-7-10-16/h4-7,9-13,15,18,21,24H,1,8,14H2,2-3H3/t15-,18+,21+/m1/s1
InChIKeyJKXFFRVYODSKCI-YWMUFLPLSA-N
MW367.45 g/mol
LogP3.66
Rot. Bonds7

About (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide

(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide (PubChem CID 100985395) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
PubChem CID100985395
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
SMILESC=CC[C@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25NO4/c1-4-8-18(17-11-12-19-20(13-17)27-14-26-19)22(25)23(3)15(2)21(24)16-9-6-5-7-10-16/h4-7,9-13,15,18,21,24H,1,8,14H2,2-3H3/t15-,18+,21+/m1/s1
InChIKeyJKXFFRVYODSKCI-YWMUFLPLSA-N
XLogP3.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(3,4,5-trimethoxyphenyl)pent-4-enamide
CID 100985394
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
2-(3-chloropropyl)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide
CID 67252130
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-4-phenylbutane-1,4-diol
CID 134844140
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
CID 18133869
3-cyclopentyl-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 67188587
3-(1,3-benzodioxol-5-yl)-1-hydroxy-4-(2-prop-2-enoxyphenyl)butan-2-one
CID 118186733
(2S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-methoxy-4,5-dimethylphenyl)-N-methylbutanamide
CID 90225512
5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
CID 90886138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide (CID 100985395) is (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide is C=CC[C@H](C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
The InChIKey is JKXFFRVYODSKCI-YWMUFLPLSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-8-18(17-11-12-19-20(13-17)27-14-26-19)22(25)23(3)15(2)21(24)16-9-6-5-7-10-16/h4-7,9-13,15,18,21,24H,1,8,14H2,2-3H3/t15-,18+,21+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide?
(2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide has a molecular weight of 367.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpent-4-enamide is sourced from PubChem (CID 100985395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).