3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide

C18H26N2O3 — CID 23730084

IUPAC3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
SMILESC[C@H](CO)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1
InChIInChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)/b8-5-/t14-/m1/s1
InChIKeySVYRYFAUQHVGAI-BMWLXYDHSA-N
MW318.42 g/mol
LogP2.07
Rot. Bonds8

About 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide

3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide (PubChem CID 23730084) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
PubChem CID23730084
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
SMILESC[C@H](CO)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1
InChIInChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)/b8-5-/t14-/m1/s1
InChIKeySVYRYFAUQHVGAI-BMWLXYDHSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The IUPAC name of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide (CID 23730084) is 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The canonical SMILES for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide is C[C@H](CO)NC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1.
What is the InChIKey of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
The InChIKey is SVYRYFAUQHVGAI-BMWLXYDHSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)/b8-5-/t14-/m1/s1.
What are the key properties of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide?
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide has a molecular weight of 318.42 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 23730084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).