N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide

C17H22FNO3 — CID 166423796

IUPACN-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1c(C)cccc1F)C(C)C1(C)OCCO1
InChIInChI=1S/C17H22FNO3/c1-5-16(20)19(13(3)17(4)21-9-10-22-17)11-14-12(2)7-6-8-15(14)18/h5-8,13H,1,9-11H2,2-4H3
InChIKeyKPOBSXCDSXRMGV-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.80
Rot. Bonds5

About N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide

N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide (PubChem CID 166423796) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide
PubChem CID166423796
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC NameN-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1c(C)cccc1F)C(C)C1(C)OCCO1
InChIInChI=1S/C17H22FNO3/c1-5-16(20)19(13(3)17(4)21-9-10-22-17)11-14-12(2)7-6-8-15(14)18/h5-8,13H,1,9-11H2,2-4H3
InChIKeyKPOBSXCDSXRMGV-UHFFFAOYSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide (CID 166423796) is N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide is C=CC(=O)N(Cc1c(C)cccc1F)C(C)C1(C)OCCO1.
What is the InChIKey of N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide?
The InChIKey is KPOBSXCDSXRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-5-16(20)19(13(3)17(4)21-9-10-22-17)11-14-12(2)7-6-8-15(14)18/h5-8,13H,1,9-11H2,2-4H3.
What are the key properties of N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide?
N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide has a molecular weight of 307.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-6-methylphenyl)methyl]-N-[1-(2-methyl-1,3-dioxolan-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 166423796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).