(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide

C21H24FN3O2 — CID 55953718

IUPAC(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN(CCCNC(=O)CNC(=O)/C=C/c1ccccc1)c1ccccc1F
InChIInChI=1S/C21H24FN3O2/c1-25(19-11-6-5-10-18(19)22)15-7-14-23-21(27)16-24-20(26)13-12-17-8-3-2-4-9-17/h2-6,8-13H,7,14-16H2,1H3,(H,23,27)(H,24,26)/b13-12+
InChIKeyWGRKCDVBRXIGOO-OUKQBFOZSA-N
MW369.44 g/mol
LogP2.60
Rot. Bonds9

About (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 55953718) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID55953718
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCN(CCCNC(=O)CNC(=O)/C=C/c1ccccc1)c1ccccc1F
InChIInChI=1S/C21H24FN3O2/c1-25(19-11-6-5-10-18(19)22)15-7-14-23-21(27)16-24-20(26)13-12-17-8-3-2-4-9-17/h2-6,8-13H,7,14-16H2,1H3,(H,23,27)(H,24,26)/b13-12+
InChIKeyWGRKCDVBRXIGOO-OUKQBFOZSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-fluoro-N-methylanilino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55978085
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]pentanamide
CID 120564944
4-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-3-methoxybutanamide;dihydrochloride
CID 120595850
(E)-N-[2-oxo-2-(prop-2-enylamino)ethyl]-3-phenylprop-2-enamide
CID 9442241
3-amino-N-[3-(2-fluoro-N-methylanilino)propyl]-2-methylbutanamide;dihydrochloride
CID 120503280
1-cyclopentyl-3-[3-(2-fluoro-N-methylanilino)propyl]urea
CID 60544274
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46540605
1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 60547328

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 55953718) is (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide is CN(CCCNC(=O)CNC(=O)/C=C/c1ccccc1)c1ccccc1F.
What is the InChIKey of (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is WGRKCDVBRXIGOO-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-25(19-11-6-5-10-18(19)22)15-7-14-23-21(27)16-24-20(26)13-12-17-8-3-2-4-9-17/h2-6,8-13H,7,14-16H2,1H3,(H,23,27)(H,24,26)/b13-12+.
What are the key properties of (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 369.44 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-(2-fluoro-N-methylanilino)propylamino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55953718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).