methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate

C17H25NO2 — CID 103232175

IUPACmethyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H25NO2/c1-6-13(16(19)20-5)11-12-18-15-9-7-14(8-10-15)17(2,3)4/h7-11,18H,6,12H2,1-5H3/b13-11-
InChIKeyZZXOUMOZNWNCNH-QBFSEMIESA-N
MW275.39 g/mol
LogP3.91
Rot. Bonds5

About methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate

methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate (PubChem CID 103232175) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
PubChem CID103232175
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H25NO2/c1-6-13(16(19)20-5)11-12-18-15-9-7-14(8-10-15)17(2,3)4/h7-11,18H,6,12H2,1-5H3/b13-11-
InChIKeyZZXOUMOZNWNCNH-QBFSEMIESA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.91
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 (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879
methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
CID 103246433
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
CID 103235876
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
CID 103236809

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate (CID 103232175) is methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate is CC/C(=C/CNc1ccc(C(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate?
The InChIKey is ZZXOUMOZNWNCNH-QBFSEMIESA-N. The full InChI is InChI=1S/C17H25NO2/c1-6-13(16(19)20-5)11-12-18-15-9-7-14(8-10-15)17(2,3)4/h7-11,18H,6,12H2,1-5H3/b13-11-.
What are the key properties of methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate?
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103232175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).