2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

C26H31FN2O4 — CID 162648738

IUPAC2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN2O4/c1-18-6-8-20(9-7-18)24(25(32)28-26(2,3)4)29(5)16-17-33-23(31)15-14-22(30)19-10-12-21(27)13-11-19/h6-15,24H,16-17H2,1-5H3,(H,28,32)/b15-14+
InChIKeyJPLCIQRNFUEDHY-CCEZHUSRSA-N
MW454.54 g/mol
LogP4.00
Rot. Bonds9

About 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 162648738) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID162648738
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN2O4/c1-18-6-8-20(9-7-18)24(25(32)28-26(2,3)4)29(5)16-17-33-23(31)15-14-22(30)19-10-12-21(27)13-11-19/h6-15,24H,16-17H2,1-5H3,(H,28,32)/b15-14+
InChIKeyJPLCIQRNFUEDHY-CCEZHUSRSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.00
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-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 171316506
2-[[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 171316508
methyl (2S)-2-(4-fluorophenyl)-2-[2-methoxyethyl(methyl)amino]acetate
CID 95276021
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839
N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 3182071
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
CID 3219383
2-(N-[2-(2-amino-4-oxo-1,3-thiazol-5-yl)acetyl]-4-fluoroanilino)-N-tert-butyl-2-(4-methylphenyl)acetamide
CID 3793427
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404512
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
CID 40601398
(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
CID 40614240
ethyl 2-[[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]acetate
CID 40624197
N-tert-butyl-2-[3-ethoxypropyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 3178953

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 162648738) is 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is Cc1ccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is JPLCIQRNFUEDHY-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-18-6-8-20(9-7-18)24(25(32)28-26(2,3)4)29(5)16-17-33-23(31)15-14-22(30)19-10-12-21(27)13-11-19/h6-15,24H,16-17H2,1-5H3,(H,28,32)/b15-14+.
What are the key properties of 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate has a molecular weight of 454.54 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 162648738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).