(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide

C16H21NO2 — CID 115699968

IUPAC(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
SMILESC=C(C)COCCNC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C16H21NO2/c1-13(2)12-19-10-9-17-16(18)8-7-15-6-4-5-14(3)11-15/h4-8,11H,1,9-10,12H2,2-3H3,(H,17,18)/b8-7+
InChIKeyOLDLGXVIXBRHQX-BQYQJAHWSA-N
MW259.35 g/mol
LogP2.72
Rot. Bonds7

About (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide

(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide (PubChem CID 115699968) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
PubChem CID115699968
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
SMILESC=C(C)COCCNC(=O)/C=C/c1cccc(C)c1
InChIInChI=1S/C16H21NO2/c1-13(2)12-19-10-9-17-16(18)8-7-15-6-4-5-14(3)11-15/h4-8,11H,1,9-10,12H2,2-3H3,(H,17,18)/b8-7+
InChIKeyOLDLGXVIXBRHQX-BQYQJAHWSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699885
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457995
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
CID 106236667
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
2-(3-methylphenoxy)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115700160
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
(E)-N-[2-(2-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 8643288
(E)-3-(3-methoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 7761266
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
(E)-N-[2-(2-aminoethoxy)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 82354263

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide (CID 115699968) is (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide is C=C(C)COCCNC(=O)/C=C/c1cccc(C)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide?
The InChIKey is OLDLGXVIXBRHQX-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-13(2)12-19-10-9-17-16(18)8-7-15-6-4-5-14(3)11-15/h4-8,11H,1,9-10,12H2,2-3H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide has a molecular weight of 259.35 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide is sourced from PubChem (CID 115699968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).