3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide

C17H22N2O3 — CID 145136932

IUPAC3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
SMILESCN(C)C(=O)CCC/C=C\c1cccc(C(=O)NCC=O)c1
InChIInChI=1S/C17H22N2O3/c1-19(2)16(21)10-5-3-4-7-14-8-6-9-15(13-14)17(22)18-11-12-20/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,18,22)/b7-4-
InChIKeyZFHNTUPQNBUARN-DAXSKMNVSA-N
MW302.37 g/mol
LogP1.89
Rot. Bonds8

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

3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide (PubChem CID 145136932) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide.

Molecular Properties

Compound Name3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
PubChem CID145136932
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
SMILESCN(C)C(=O)CCC/C=C\c1cccc(C(=O)NCC=O)c1
InChIInChI=1S/C17H22N2O3/c1-19(2)16(21)10-5-3-4-7-14-8-6-9-15(13-14)17(22)18-11-12-20/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,18,22)/b7-4-
InChIKeyZFHNTUPQNBUARN-DAXSKMNVSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 67524169
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
CID 91074518
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
N,N-dimethylformamide;2-[[3-[(Z)-hex-1-enyl]benzoyl]amino]acetic acid
CID 144855446
2-[[3-[(Z)-5-[acetyl(methyl)amino]pent-1-enyl]benzoyl]amino]acetic acid
CID 138465537
N-(hydroxymethyl)-3-tridec-1-enylbenzamide
CID 57068829

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide?
The IUPAC name of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide (CID 145136932) is 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide.
What is the SMILES notation for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide?
The canonical SMILES for 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide is CN(C)C(=O)CCC/C=C\c1cccc(C(=O)NCC=O)c1.
What is the InChIKey of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide?
The InChIKey is ZFHNTUPQNBUARN-DAXSKMNVSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-19(2)16(21)10-5-3-4-7-14-8-6-9-15(13-14)17(22)18-11-12-20/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,18,22)/b7-4-.
What are the key properties of 3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide?
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide has a molecular weight of 302.37 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 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-(2-oxoethyl)benzamide is sourced from PubChem (CID 145136932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).