N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide

C17H25NO2 — CID 135050574

IUPACN-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide
SMILESC/C=C/CN(C(=O)CCCCC)[C@H](O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-3-5-8-13-16(19)18(14-6-4-2)17(20)15-11-9-7-10-12-15/h4,6-7,9-12,17,20H,3,5,8,13-14H2,1-2H3/b6-4+/t17-/m1/s1
InChIKeyVUGCRWRPNWCAOT-UKINESCASA-N
MW275.39 g/mol
LogP3.66
Rot. Bonds8

About N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide

N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide (PubChem CID 135050574) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide
PubChem CID135050574
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide
SMILESC/C=C/CN(C(=O)CCCCC)[C@H](O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-3-5-8-13-16(19)18(14-6-4-2)17(20)15-11-9-7-10-12-15/h4,6-7,9-12,17,20H,3,5,8,13-14H2,1-2H3/b6-4+/t17-/m1/s1
InChIKeyVUGCRWRPNWCAOT-UKINESCASA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide?
The IUPAC name of N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide (CID 135050574) is N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide.
What is the SMILES notation for N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide?
The canonical SMILES for N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide is C/C=C/CN(C(=O)CCCCC)[C@H](O)c1ccccc1.
What is the InChIKey of N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide?
The InChIKey is VUGCRWRPNWCAOT-UKINESCASA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-5-8-13-16(19)18(14-6-4-2)17(20)15-11-9-7-10-12-15/h4,6-7,9-12,17,20H,3,5,8,13-14H2,1-2H3/b6-4+/t17-/m1/s1.
What are the key properties of N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide?
N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide has a molecular weight of 275.39 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-N-[(R)-hydroxy(phenyl)methyl]hexanamide is sourced from PubChem (CID 135050574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).