(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide

C15H21FN2O — CID 84563566

IUPAC(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCN(C)CCCCNC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H21FN2O/c1-18(2)11-4-3-10-17-15(19)9-8-13-6-5-7-14(16)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,17,19)/b9-8+
InChIKeySHBMEMUUMZZJHC-CMDGGOBGSA-N
MW264.34 g/mol
LogP2.30
Rot. Bonds7

About (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide

(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 84563566) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID84563566
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCN(C)CCCCNC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H21FN2O/c1-18(2)11-4-3-10-17-15(19)9-8-13-6-5-7-14(16)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,17,19)/b9-8+
InChIKeySHBMEMUUMZZJHC-CMDGGOBGSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.30
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

(E)-N-[3-[benzyl(methyl)amino]propyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46540605
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840
tert-butyl N-ethyl-N-[2-[3-(3-fluorophenyl)prop-2-enoylamino]ethyl]carbamate
CID 72684848
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide (CID 84563566) is (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide is CN(C)CCCCNC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is SHBMEMUUMZZJHC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-18(2)11-4-3-10-17-15(19)9-8-13-6-5-7-14(16)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,17,19)/b9-8+.
What are the key properties of (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 264.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 84563566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).