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

C20H20N2O3 — CID 26980460

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
SMILESCc1cccc(OCCN(C)C(=O)/C=C/c2nc3ccccc3o2)c1
InChIInChI=1S/C20H20N2O3/c1-15-6-5-7-16(14-15)24-13-12-22(2)20(23)11-10-19-21-17-8-3-4-9-18(17)25-19/h3-11,14H,12-13H2,1-2H3/b11-10+
InChIKeyOGRXUVVEQQBFIW-ZHACJKMWSA-N
MW336.39 g/mol
LogP3.69
Rot. Bonds6

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

(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide (PubChem CID 26980460) 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-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
PubChem CID26980460
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
SMILESCc1cccc(OCCN(C)C(=O)/C=C/c2nc3ccccc3o2)c1
InChIInChI=1S/C20H20N2O3/c1-15-6-5-7-16(14-15)24-13-12-22(2)20(23)11-10-19-21-17-8-3-4-9-18(17)25-19/h3-11,14H,12-13H2,1-2H3/b11-10+
InChIKeyOGRXUVVEQQBFIW-ZHACJKMWSA-N
XLogP3.69
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-(7-methoxy-1-benzofuran-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 24612275
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
1-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 41464719
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115772752
(E)-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 41464841
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
methyl 3-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl-(2-methoxyethyl)amino]propanoate
CID 72692284
N-methyl-N-[2-(3-methylphenoxy)ethyl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51337132
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
N,2,2-trimethyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 60676012

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide (CID 26980460) is (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide is Cc1cccc(OCCN(C)C(=O)/C=C/c2nc3ccccc3o2)c1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
The InChIKey is OGRXUVVEQQBFIW-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-15-6-5-7-16(14-15)24-13-12-22(2)20(23)11-10-19-21-17-8-3-4-9-18(17)25-19/h3-11,14H,12-13H2,1-2H3/b11-10+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide has a molecular weight of 336.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 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-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 26980460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).