(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide

C20H20N2O3 — CID 51212482

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C20H20N2O3/c1-13-8-9-17(24-3)15(12-13)14(2)21-19(23)10-11-20-22-16-6-4-5-7-18(16)25-20/h4-12,14H,1-3H3,(H,21,23)/b11-10+
InChIKeyXSQBJWGYQVSGBF-ZHACJKMWSA-N
MW336.39 g/mol
LogP4.04
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 51212482) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
PubChem CID51212482
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C20H20N2O3/c1-13-8-9-17(24-3)15(12-13)14(2)21-19(23)10-11-20-22-16-6-4-5-7-18(16)25-20/h4-12,14H,1-3H3,(H,21,23)/b11-10+
InChIKeyXSQBJWGYQVSGBF-ZHACJKMWSA-N
XLogP4.04
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.04
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

(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
(E)-3-(furan-2-yl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9048389
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262908
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262904
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]quinoline-2-carboxamide
CID 9262198
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
(E)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 124834120
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-methylbut-2-enamide
CID 47010076

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 51212482) is (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide is COc1ccc(C)cc1C(C)NC(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is XSQBJWGYQVSGBF-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-8-9-17(24-3)15(12-13)14(2)21-19(23)10-11-20-22-16-6-4-5-7-18(16)25-20/h4-12,14H,1-3H3,(H,21,23)/b11-10+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 51212482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).