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

C18H26N2O3 — CID 67524169

IUPAC3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
SMILESCC(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+
InChIKeySVYRYFAUQHVGAI-VMPITWQZSA-N
MW318.42 g/mol
LogP2.07
Rot. Bonds8

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

3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide (PubChem CID 67524169) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
PubChem CID67524169
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
SMILESCC(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+
InChIKeySVYRYFAUQHVGAI-VMPITWQZSA-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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Related Compounds

3-[(Z)-6-amino-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 23730081
3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
CID 91074518
N-(1-hydroxypropan-2-yl)-3-[6-(methylamino)-6-oxohex-1-enyl]benzamide
CID 67524652
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
CID 123741242

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide?
The IUPAC name of 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide (CID 67524169) is 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide is CC(CO)NC(=O)c1cccc(/C=C/CCCC(=O)N(C)C)c1.
What is the InChIKey of 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide?
The InChIKey is SVYRYFAUQHVGAI-VMPITWQZSA-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+.
What are the key properties of 3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide?
3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(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-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 67524169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).