(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

C18H27NO2 — CID 103843227

IUPAC(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C18H27NO2/c1-5-18(6-2,13-20)12-19-17(21)10-9-16-8-7-14(3)11-15(16)4/h7-11,20H,5-6,12-13H2,1-4H3,(H,19,21)/b10-9+
InChIKeyLWLRNAMSZPUURV-MDZDMXLPSA-N
MW289.42 g/mol
LogP3.23
Rot. Bonds7

About (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide (PubChem CID 103843227) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
PubChem CID103843227
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
SMILESCCC(CC)(CO)CNC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C18H27NO2/c1-5-18(6-2,13-20)12-19-17(21)10-9-16-8-7-14(3)11-15(16)4/h7-11,20H,5-6,12-13H2,1-4H3,(H,19,21)/b10-9+
InChIKeyLWLRNAMSZPUURV-MDZDMXLPSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethylphenyl)-N-(4-hydroxybutyl)prop-2-enamide
CID 106842991
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
ethyl 4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoate
CID 60703386
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
4-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-2-methylbutanoic acid
CID 80539131
(E)-3-(2,6-dichlorophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106252387
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(furan-2-yl)prop-2-enamide
CID 103843523
2-(2,5-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]acetamide
CID 103843830
3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720102
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 103843405
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43469403
2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 43357778

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide (CID 103843227) is (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide is CCC(CC)(CO)CNC(=O)/C=C/c1ccc(C)cc1C.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
The InChIKey is LWLRNAMSZPUURV-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-18(6-2,13-20)12-19-17(21)10-9-16-8-7-14(3)11-15(16)4/h7-11,20H,5-6,12-13H2,1-4H3,(H,19,21)/b10-9+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide has a molecular weight of 289.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide is sourced from PubChem (CID 103843227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).