ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate

C22H25FN2O4 — CID 18127201

IUPACethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C22H25FN2O4/c1-4-29-22(27)12-8-16-5-9-18(10-6-16)24-21(26)15-25(2)14-17-7-11-20(28-3)19(23)13-17/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-8+
InChIKeyGSNVMRKZPYKVJE-XYOKQWHBSA-N
MW400.45 g/mol
LogP3.48
Rot. Bonds9

About ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 18127201) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID18127201
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nameethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C)Cc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C22H25FN2O4/c1-4-29-22(27)12-8-16-5-9-18(10-6-16)24-21(26)15-25(2)14-17-7-11-20(28-3)19(23)13-17/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-8+
InChIKeyGSNVMRKZPYKVJE-XYOKQWHBSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-hydroxyphenyl)acetamide
CID 18124502
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-methylsulfanylphenyl)acetamide
CID 18127200
propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9432650
N-(4-bromo-3-methylphenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9431404
N-(3,4-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432773
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
ethyl (E)-3-[4-[(5-fluoro-2-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 31146550
ethyl 5-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 18127205
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683
N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 8681454
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate (CID 18127201) is ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN(C)Cc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is GSNVMRKZPYKVJE-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-4-29-22(27)12-8-16-5-9-18(10-6-16)24-21(26)15-25(2)14-17-7-11-20(28-3)19(23)13-17/h5-13H,4,14-15H2,1-3H3,(H,24,26)/b12-8+.
What are the key properties of ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 400.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 18127201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).