2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

C26H31FN2O4 — CID 162672346

IUPAC2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H31FN2O4/c1-18-7-6-8-20(17-18)24(25(32)28-26(2,3)4)29(5)15-16-33-23(31)14-13-22(30)19-9-11-21(27)12-10-19/h6-14,17,24H,15-16H2,1-5H3,(H,28,32)/b14-13+
InChIKeyAAOVMOLAQUMBGX-BUHFOSPRSA-N
MW454.54 g/mol
LogP4.00
Rot. Bonds9

About 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate

2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (PubChem CID 162672346) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
PubChem CID162672346
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H31FN2O4/c1-18-7-6-8-20(17-18)24(25(32)28-26(2,3)4)29(5)15-16-33-23(31)14-13-22(30)19-9-11-21(27)12-10-19/h6-14,17,24H,15-16H2,1-5H3,(H,28,32)/b14-13+
InChIKeyAAOVMOLAQUMBGX-BUHFOSPRSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The IUPAC name of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate (CID 162672346) is 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is Cc1cccc(C(C(=O)NC(C)(C)C)N(C)CCOC(=O)/C=C/C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
The InChIKey is AAOVMOLAQUMBGX-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-18-7-6-8-20(17-18)24(25(32)28-26(2,3)4)29(5)15-16-33-23(31)14-13-22(30)19-9-11-21(27)12-10-19/h6-14,17,24H,15-16H2,1-5H3,(H,28,32)/b14-13+.
What are the key properties of 2-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate?
2-[[2-(tert-butylamino)-1-(3-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-(3-methylphenyl)-2-oxoethyl]-methylamino]ethyl (E)-4-(4-fluorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 162672346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).