2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide

C18H25N5O — CID 166252027

IUPAC2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide
SMILESCC(C)=CCn1cc(CN(CC(N)=O)[C@H](C)c2ccccc2)nn1
InChIInChI=1S/C18H25N5O/c1-14(2)9-10-23-12-17(20-21-23)11-22(13-18(19)24)15(3)16-7-5-4-6-8-16/h4-9,12,15H,10-11,13H2,1-3H3,(H2,19,24)/t15-/m1/s1
InChIKeyJMCHTSGOARWKIM-OAHLLOKOSA-N
MW327.43 g/mol
LogP2.29
Rot. Bonds8

About 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide

2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide (PubChem CID 166252027) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide.

Molecular Properties

Compound Name2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide
PubChem CID166252027
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide
SMILESCC(C)=CCn1cc(CN(CC(N)=O)[C@H](C)c2ccccc2)nn1
InChIInChI=1S/C18H25N5O/c1-14(2)9-10-23-12-17(20-21-23)11-22(13-18(19)24)15(3)16-7-5-4-6-8-16/h4-9,12,15H,10-11,13H2,1-3H3,(H2,19,24)/t15-/m1/s1
InChIKeyJMCHTSGOARWKIM-OAHLLOKOSA-N
XLogP2.29
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide?
The IUPAC name of 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide (CID 166252027) is 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide.
What is the SMILES notation for 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide?
The canonical SMILES for 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide is CC(C)=CCn1cc(CN(CC(N)=O)[C@H](C)c2ccccc2)nn1.
What is the InChIKey of 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide?
The InChIKey is JMCHTSGOARWKIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14(2)9-10-23-12-17(20-21-23)11-22(13-18(19)24)15(3)16-7-5-4-6-8-16/h4-9,12,15H,10-11,13H2,1-3H3,(H2,19,24)/t15-/m1/s1.
What are the key properties of 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide?
2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide has a molecular weight of 327.43 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylbut-2-enyl)triazol-4-yl]methyl-[(1R)-1-phenylethyl]amino]acetamide is sourced from PubChem (CID 166252027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).