(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide

C16H20N4O — CID 129447738

IUPAC(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide
SMILESCC(C)[C@H](Cn1nccn1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20N4O/c1-13(2)15(12-20-17-10-11-18-20)19-16(21)9-8-14-6-4-3-5-7-14/h3-11,13,15H,12H2,1-2H3,(H,19,21)/b9-8+/t15-/m0/s1
InChIKeyJQDORVAPPXSLKJ-HVHJFMEUSA-N
MW284.36 g/mol
LogP2.13
Rot. Bonds6

About (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide

(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide (PubChem CID 129447738) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide
PubChem CID129447738
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide
SMILESCC(C)[C@H](Cn1nccn1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20N4O/c1-13(2)15(12-20-17-10-11-18-20)19-16(21)9-8-14-6-4-3-5-7-14/h3-11,13,15H,12H2,1-2H3,(H,19,21)/b9-8+/t15-/m0/s1
InChIKeyJQDORVAPPXSLKJ-HVHJFMEUSA-N
XLogP2.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(E)-N-[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutyl]-3-phenylprop-2-enamide
CID 66657873
methyl 2-[[3-methyl-1-(triazol-2-yl)butan-2-yl]carbamoyl]benzoate
CID 121176789
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
(E)-N-(2-methyl-1-thiophen-2-ylpropyl)-3-phenylprop-2-enamide
CID 46613262
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-N-[1-oxo-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-2-yl]-3-phenylprop-2-enamide
CID 56521145
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide (CID 129447738) is (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide is CC(C)[C@H](Cn1nccn1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is JQDORVAPPXSLKJ-HVHJFMEUSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13(2)15(12-20-17-10-11-18-20)19-16(21)9-8-14-6-4-3-5-7-14/h3-11,13,15H,12H2,1-2H3,(H,19,21)/b9-8+/t15-/m0/s1.
What are the key properties of (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide?
(E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 284.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 129447738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).