(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide

C21H25FN2O3 — CID 43072507

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(c2cccc(F)c2)N(C)C)cc(OC)c1
InChIInChI=1S/C21H25FN2O3/c1-24(2)20(16-6-5-7-17(22)12-16)14-23-21(25)9-8-15-10-18(26-3)13-19(11-15)27-4/h5-13,20H,14H2,1-4H3,(H,23,25)/b9-8+
InChIKeySSEORMPXGQMYQK-CMDGGOBGSA-N
MW372.44 g/mol
LogP3.28
Rot. Bonds8

About (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 43072507) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
PubChem CID43072507
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(c2cccc(F)c2)N(C)C)cc(OC)c1
InChIInChI=1S/C21H25FN2O3/c1-24(2)20(16-6-5-7-17(22)12-16)14-23-21(25)9-8-15-10-18(26-3)13-19(11-15)27-4/h5-13,20H,14H2,1-4H3,(H,23,25)/b9-8+
InChIKeySSEORMPXGQMYQK-CMDGGOBGSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]prop-2-enamide
CID 18169474
(E)-3-[2-(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072536
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 39957610
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 46798301
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43072488
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
(Z)-N-[(2S)-2-(diethylamino)-2-phenylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 98439360
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
3-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94585461
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide (CID 43072507) is (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCC(c2cccc(F)c2)N(C)C)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is SSEORMPXGQMYQK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-24(2)20(16-6-5-7-17(22)12-16)14-23-21(25)9-8-15-10-18(26-3)13-19(11-15)27-4/h5-13,20H,14H2,1-4H3,(H,23,25)/b9-8+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 372.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 43072507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).