(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C17H22N4O2 — CID 95272174

IUPAC(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESC=CCCO[C@H](C)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H22N4O2/c1-4-5-10-23-14(3)17(22)20-13(2)15-6-8-16(9-7-15)21-12-18-11-19-21/h4,6-9,11-14H,1,5,10H2,2-3H3,(H,20,22)/t13-,14-/m1/s1
InChIKeySHLUSHPGOPUIIK-ZIAGYGMSSA-N
MW314.39 g/mol
LogP2.43
Rot. Bonds8

About (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 95272174) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID95272174
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESC=CCCO[C@H](C)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H22N4O2/c1-4-5-10-23-14(3)17(22)20-13(2)15-6-8-16(9-7-15)21-12-18-11-19-21/h4,6-9,11-14H,1,5,10H2,2-3H3,(H,20,22)/t13-,14-/m1/s1
InChIKeySHLUSHPGOPUIIK-ZIAGYGMSSA-N
XLogP2.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-but-3-enoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95272171
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 100905654
(2S)-2-[[(2S)-oxolan-2-yl]methoxy]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95153393
(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 94677261
(2R)-2-(3-methylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 31438428
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
CID 95330155
2-(4-propan-2-ylphenoxy)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25471828
3-(4-methoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 24644422
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
3,5-dimethoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 7582937
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 95272174) is (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is C=CCCO[C@H](C)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is SHLUSHPGOPUIIK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-5-10-23-14(3)17(22)20-13(2)15-6-8-16(9-7-15)21-12-18-11-19-21/h4,6-9,11-14H,1,5,10H2,2-3H3,(H,20,22)/t13-,14-/m1/s1.
What are the key properties of (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 314.39 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 95272174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).