N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide

C19H18F2N2O2 — CID 166412002

IUPACN-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(C)C(C)c2c(F)cccc2F)c1
InChIInChI=1S/C19H18F2N2O2/c1-4-17(24)22-14-8-5-7-13(11-14)19(25)23(3)12(2)18-15(20)9-6-10-16(18)21/h4-12H,1H2,2-3H3,(H,22,24)
InChIKeyNBRRWPPUDOAINR-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.92
Rot. Bonds5

About N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide

N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide (PubChem CID 166412002) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide
PubChem CID166412002
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N(C)C(C)c2c(F)cccc2F)c1
InChIInChI=1S/C19H18F2N2O2/c1-4-17(24)22-14-8-5-7-13(11-14)19(25)23(3)12(2)18-15(20)9-6-10-16(18)21/h4-12H,1H2,2-3H3,(H,22,24)
InChIKeyNBRRWPPUDOAINR-UHFFFAOYSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-3-(propan-2-ylcarbamoylamino)benzamide
CID 86980736
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-[1-(3,4-difluorophenyl)ethyl]-3-(2,2-dimethylpropanoylamino)-N-methylbenzamide
CID 46523132
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide
CID 167864313
N-[1-(2,5-difluorophenyl)ethyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 86925802
N,N-diethyl-3-[[1-(2-fluorophenyl)ethyl-methylcarbamoyl]amino]benzamide
CID 87009194
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
3-(carbamoylamino)-N-[1-(furan-2-yl)ethyl]-N-methylbenzamide
CID 86927115
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
ethane;2-fluoro-N-(3-propan-2-ylphenyl)prop-2-enamide;N-(3-fluoro-2-propan-2-ylphenyl)prop-2-enamide
CID 178056928

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide (CID 166412002) is N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)N(C)C(C)c2c(F)cccc2F)c1.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide?
The InChIKey is NBRRWPPUDOAINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-4-17(24)22-14-8-5-7-13(11-14)19(25)23(3)12(2)18-15(20)9-6-10-16(18)21/h4-12H,1H2,2-3H3,(H,22,24).
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide?
N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide has a molecular weight of 344.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-N-methyl-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).