3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide

C15H18N2O3 — CID 77056591

IUPAC3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
SMILESCCC(C)(O)CNC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C15H18N2O3/c1-3-15(2,19)10-16-13(18)8-9-14-17-11-6-4-5-7-12(11)20-14/h4-9,19H,3,10H2,1-2H3,(H,16,18)
InChIKeyUPBJQDOJHZIYPC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.12
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide

3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide (PubChem CID 77056591) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
PubChem CID77056591
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
SMILESCCC(C)(O)CNC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C15H18N2O3/c1-3-15(2,19)10-16-13(18)8-9-14-17-11-6-4-5-7-12(11)20-14/h4-9,19H,3,10H2,1-2H3,(H,16,18)
InChIKeyUPBJQDOJHZIYPC-UHFFFAOYSA-N
XLogP2.12
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 96567111
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 75408144
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690817
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
CID 91942685
tert-butyl N-[2-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]ethyl]-N-ethylcarbamate
CID 72685714
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide (CID 77056591) is 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide is CCC(C)(O)CNC(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
The InChIKey is UPBJQDOJHZIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-15(2,19)10-16-13(18)8-9-14-17-11-6-4-5-7-12(11)20-14/h4-9,19H,3,10H2,1-2H3,(H,16,18).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide?
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide has a molecular weight of 274.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide is sourced from PubChem (CID 77056591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).