(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide

C14H19FN2O — CID 90264801

IUPAC(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCN(C)CCCNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C14H19FN2O/c1-17(2)11-5-10-16-14(18)9-8-12-6-3-4-7-13(12)15/h3-4,6-9H,5,10-11H2,1-2H3,(H,16,18)/b9-8+
InChIKeyNGRUQMLIOLVFOC-CMDGGOBGSA-N
MW250.32 g/mol
LogP1.91
Rot. Bonds6

About (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide

(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 90264801) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID90264801
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCN(C)CCCNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C14H19FN2O/c1-17(2)11-5-10-16-14(18)9-8-12-6-3-4-7-13(12)15/h3-4,6-9H,5,10-11H2,1-2H3,(H,16,18)/b9-8+
InChIKeyNGRUQMLIOLVFOC-CMDGGOBGSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
8-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]octanamide
CID 89351391
(E)-3-(2-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059614
(E)-3-(2-fluorophenyl)-N-prop-2-ynylprop-2-enamide
CID 39736966
(E)-3-[2-(3,5-dichlorophenyl)sulfanylphenyl]-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 11463977
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921699
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566
(E)-3-(2-chlorophenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 99996150

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide (CID 90264801) is (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide is CN(C)CCCNC(=O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is NGRUQMLIOLVFOC-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-17(2)11-5-10-16-14(18)9-8-12-6-3-4-7-13(12)15/h3-4,6-9H,5,10-11H2,1-2H3,(H,16,18)/b9-8+.
What are the key properties of (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 250.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 90264801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).