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

C19H24N4O3 — CID 168911924

IUPACethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate
SMILESCCOC(=O)C(/C=C/C(C)(C)C)NC(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C19H24N4O3/c1-5-26-18(25)16(10-11-19(2,3)4)22-17(24)14-6-8-15(9-7-14)23-12-20-21-13-23/h6-13,16H,5H2,1-4H3,(H,22,24)/b11-10+
InChIKeyWXJGIWMNGSXANK-ZHACJKMWSA-N
MW356.43 g/mol
LogP2.53
Rot. Bonds6

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

ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate (PubChem CID 168911924) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate
PubChem CID168911924
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Nameethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate
SMILESCCOC(=O)C(/C=C/C(C)(C)C)NC(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C19H24N4O3/c1-5-26-18(25)16(10-11-19(2,3)4)22-17(24)14-6-8-15(9-7-14)23-12-20-21-13-23/h6-13,16H,5H2,1-4H3,(H,22,24)/b11-10+
InChIKeyWXJGIWMNGSXANK-ZHACJKMWSA-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-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate
CID 175584223
ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate
CID 175584262
ethyl (E)-5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
CID 168912093
N-[(1R)-1-(4-chlorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 52522157
N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 111433796
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]propanoate
CID 97253135
ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
CID 94779819
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
ethyl 4-[[3-(1,2,4-triazol-4-yl)benzoyl]amino]benzoate
CID 6460869
4-bromo-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 50882091
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide
CID 99949555

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate?
The IUPAC name of ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate (CID 168911924) is ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate.
What is the SMILES notation for ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate?
The canonical SMILES for ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate is CCOC(=O)C(/C=C/C(C)(C)C)NC(=O)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate?
The InChIKey is WXJGIWMNGSXANK-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-5-26-18(25)16(10-11-19(2,3)4)22-17(24)14-6-8-15(9-7-14)23-12-20-21-13-23/h6-13,16H,5H2,1-4H3,(H,22,24)/b11-10+.
What are the key properties of ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate?
ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-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 (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate is sourced from PubChem (CID 168911924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).