(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C20H22ClFN2O2 — CID 46612492

IUPAC(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(c2ccccc2Cl)N(C)C)cc1F
InChIInChI=1S/C20H22ClFN2O2/c1-24(2)18(15-6-4-5-7-16(15)21)13-23-20(25)11-9-14-8-10-19(26-3)17(22)12-14/h4-12,18H,13H2,1-3H3,(H,23,25)/b11-9+
InChIKeyAOZASKQYKVXPNZ-PKNBQFBNSA-N
MW376.86 g/mol
LogP3.92
Rot. Bonds7

About (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 46612492) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID46612492
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(c2ccccc2Cl)N(C)C)cc1F
InChIInChI=1S/C20H22ClFN2O2/c1-24(2)18(15-6-4-5-7-16(15)21)13-23-20(25)11-9-14-8-10-19(26-3)17(22)12-14/h4-12,18H,13H2,1-3H3,(H,23,25)/b11-9+
InChIKeyAOZASKQYKVXPNZ-PKNBQFBNSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 55337515
(E)-N-[2-(dimethylamino)-2-phenylethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 55339283
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678076
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9143426
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8916173
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598566

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 46612492) is (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(c2ccccc2Cl)N(C)C)cc1F.
What is the InChIKey of (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is AOZASKQYKVXPNZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-24(2)18(15-6-4-5-7-16(15)21)13-23-20(25)11-9-14-8-10-19(26-3)17(22)12-14/h4-12,18H,13H2,1-3H3,(H,23,25)/b11-9+.
What are the key properties of (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 376.86 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46612492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).