(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide

C19H18N2O4 — CID 51189008

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2nc3ccccc3o2)cc1OC
InChIInChI=1S/C19H18N2O4/c1-23-16-8-7-13(11-17(16)24-2)12-20-18(22)9-10-19-21-14-5-3-4-6-15(14)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-9+
InChIKeyNORJYBJZHRGJMQ-MDZDMXLPSA-N
MW338.36 g/mol
LogP3.17
Rot. Bonds6

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 51189008) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
PubChem CID51189008
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C=C/c2nc3ccccc3o2)cc1OC
InChIInChI=1S/C19H18N2O4/c1-23-16-8-7-13(11-17(16)24-2)12-20-18(22)9-10-19-21-14-5-3-4-6-15(14)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-9+
InChIKeyNORJYBJZHRGJMQ-MDZDMXLPSA-N
XLogP3.17
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-(1,3-benzoxazol-2-ylmethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 110741805
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 51233925
N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 2729280
(E)-3-(1,3-benzoxazol-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 51212482
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 2418056
(E)-3-(1,3-benzoxazol-2-yl)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110899671
(Z)-3-(1,3-benzoxazol-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 97462691
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9303666

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide (CID 51189008) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C=C/c2nc3ccccc3o2)cc1OC.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is NORJYBJZHRGJMQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-23-16-8-7-13(11-17(16)24-2)12-20-18(22)9-10-19-21-14-5-3-4-6-15(14)25-19/h3-11H,12H2,1-2H3,(H,20,22)/b10-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 338.36 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 51189008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).