(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide

C19H17N3O3 — CID 36544732

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESCNC(=O)Cc1ccc(NC(=O)/C=C/c2nc3ccccc3o2)cc1
InChIInChI=1S/C19H17N3O3/c1-20-18(24)12-13-6-8-14(9-7-13)21-17(23)10-11-19-22-15-4-2-3-5-16(15)25-19/h2-11H,12H2,1H3,(H,20,24)(H,21,23)/b11-10+
InChIKeyACOVEIPGNWHESH-ZHACJKMWSA-N
MW335.36 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 36544732) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID36544732
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESCNC(=O)Cc1ccc(NC(=O)/C=C/c2nc3ccccc3o2)cc1
InChIInChI=1S/C19H17N3O3/c1-20-18(24)12-13-6-8-14(9-7-13)21-17(23)10-11-19-22-15-4-2-3-5-16(15)25-19/h2-11H,12H2,1H3,(H,20,24)(H,21,23)/b11-10+
InChIKeyACOVEIPGNWHESH-ZHACJKMWSA-N
XLogP2.77
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide (CID 36544732) is (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide is CNC(=O)Cc1ccc(NC(=O)/C=C/c2nc3ccccc3o2)cc1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is ACOVEIPGNWHESH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-20-18(24)12-13-6-8-14(9-7-13)21-17(23)10-11-19-22-15-4-2-3-5-16(15)25-19/h2-11H,12H2,1H3,(H,20,24)(H,21,23)/b11-10+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 335.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 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-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 36544732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).