ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate

C19H24N4O3 — CID 175584262

IUPACethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate
SMILESCCOC(=O)C(C=CC(C)(C)C)NC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H24N4O3/c1-5-26-18(25)16(9-10-19(2,3)4)22-17(24)14-7-6-8-15(11-14)23-13-20-12-21-23/h6-13,16H,5H2,1-4H3,(H,22,24)
InChIKeySQWHDVVEIBIUOZ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.53
Rot. Bonds6

About ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate

ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate (PubChem CID 175584262) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate
PubChem CID175584262
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nameethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate
SMILESCCOC(=O)C(C=CC(C)(C)C)NC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H24N4O3/c1-5-26-18(25)16(9-10-19(2,3)4)22-17(24)14-7-6-8-15(11-14)23-13-20-12-21-23/h6-13,16H,5H2,1-4H3,(H,22,24)
InChIKeySQWHDVVEIBIUOZ-UHFFFAOYSA-N
XLogP2.53
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
CID 175584374
N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119630093
N-(1-amino-2-methylpropan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119524675
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119608584
N-(2-ethyl-2-hydroxybutyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111483214
ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate
CID 175584223
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111485159
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95770009
N-[(2R)-1-(3-fluorophenoxy)propan-2-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 95354401
N-(2,5-dimethylphenyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 99162356
4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252775

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate?
The IUPAC name of ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate (CID 175584262) is ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate is CCOC(=O)C(C=CC(C)(C)C)NC(=O)c1cccc(-n2cncn2)c1.
What is the InChIKey of ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate?
The InChIKey is SQWHDVVEIBIUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-5-26-18(25)16(9-10-19(2,3)4)22-17(24)14-7-6-8-15(11-14)23-13-20-12-21-23/h6-13,16H,5H2,1-4H3,(H,22,24).
What are the key properties of ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate?
ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate has a molecular weight of 356.43 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate is sourced from PubChem (CID 175584262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).