(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid

C17H22N2O5 — CID 120693578

IUPAC(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccccc1OCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-4-5-9-13(17(22)23)18-16(21)12-8-6-7-10-14(12)24-11-15(20)19(2)3/h4-8,10,13H,9,11H2,1-3H3,(H,18,21)(H,22,23)/b5-4+
InChIKeyHDGBRRIHRZOYAD-SNAWJCMRSA-N
MW334.37 g/mol
LogP1.30
Rot. Bonds8

About (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid

(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid (PubChem CID 120693578) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid
PubChem CID120693578
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccccc1OCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-4-5-9-13(17(22)23)18-16(21)12-8-6-7-10-14(12)24-11-15(20)19(2)3/h4-8,10,13H,9,11H2,1-3H3,(H,18,21)(H,22,23)/b5-4+
InChIKeyHDGBRRIHRZOYAD-SNAWJCMRSA-N
XLogP1.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
CID 120693611
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
2-[2-(dimethylamino)-2-oxoethoxy]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46521998
(2S)-4-amino-2-[(2-ethoxybenzoyl)amino]-4-oxobutanoic acid
CID 30120326
2-[2-(dimethylamino)-2-oxoethoxy]-N-(3-methyl-2-phenylbutyl)benzamide
CID 46447084
(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708981
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-ethoxybenzamide
CID 95181274
2-[2-(dimethylamino)-2-oxoethoxy]-N-pentylbenzamide
CID 32976806
(2R)-2-[[2-(2-ethoxyethoxy)benzoyl]amino]-4-methylpentanoic acid
CID 119364108
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid (CID 120693578) is (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccccc1OCC(=O)N(C)C)C(=O)O.
What is the InChIKey of (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid?
The InChIKey is HDGBRRIHRZOYAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-4-5-9-13(17(22)23)18-16(21)12-8-6-7-10-14(12)24-11-15(20)19(2)3/h4-8,10,13H,9,11H2,1-3H3,(H,18,21)(H,22,23)/b5-4+.
What are the key properties of (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid?
(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).