ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate

C23H32F3N3O2 — CID 142866709

IUPACethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate
SMILESC=Cc1ccc(C(CCC(F)(F)F)N/C(=C(/C)C(=O)OCC)N(C)N)cc1C/C=C\C
InChIInChI=1S/C23H32F3N3O2/c1-6-9-10-18-15-19(12-11-17(18)7-2)20(13-14-23(24,25)26)28-21(29(5)27)16(4)22(30)31-8-3/h6-7,9,11-12,15,20,28H,2,8,10,13-14,27H2,1,3-5H3/b9-6-,21-16+
InChIKeyBOIHRFWRZYMBSI-ZLJXKSONSA-N
MW439.52 g/mol
LogP5.02
Rot. Bonds11

About ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate

ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate (PubChem CID 142866709) has the molecular formula C23H32F3N3O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate
PubChem CID142866709
Molecular FormulaC23H32F3N3O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Nameethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate
SMILESC=Cc1ccc(C(CCC(F)(F)F)N/C(=C(/C)C(=O)OCC)N(C)N)cc1C/C=C\C
InChIInChI=1S/C23H32F3N3O2/c1-6-9-10-18-15-19(12-11-17(18)7-2)20(13-14-23(24,25)26)28-21(29(5)27)16(4)22(30)31-8-3/h6-7,9,11-12,15,20,28H,2,8,10,13-14,27H2,1,3-5H3/b9-6-,21-16+
InChIKeyBOIHRFWRZYMBSI-ZLJXKSONSA-N
XLogP5.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
1-O-ethyl 5-O-methyl (3R)-2,4-dimethylidene-3-[4-(trifluoromethyl)phenyl]pentanedioate
CID 72701380
ethyl (E)-3-[2-(dimethylamino)-3-ethenylphenyl]-2-methylprop-2-enoate
CID 142695947
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
1-ethenyl-2-ethyl-4-methylbenzene
CID 18626822
3,3-difluoropropyl 2-methylprop-2-enoate;3,3-difluoropropyl prop-2-enoate;bis(ethyl 2-methylprop-2-enoate);bis(ethyl prop-2-enoate);bis(3,3,3-trifluoropropyl 2-methylprop-2-enoate);bis(3,3,3-trifluoropropyl prop-2-enoate)
CID 159455408
ethyl (Z)-2-methyl-3-(4-propan-2-ylphenyl)but-2-enoate
CID 113420097
1-(4-ethoxyphenyl)-4,4,4-trifluorobutan-1-ol
CID 64567192
[1-(4-ethoxyphenyl)-4,4,4-trifluorobutyl]hydrazine
CID 105248935
ethyl (E)-3-(ethylideneamino)-2-methylbut-2-enoate
CID 143807792
ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate
CID 102481416
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate (CID 142866709) is ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate is C=Cc1ccc(C(CCC(F)(F)F)N/C(=C(/C)C(=O)OCC)N(C)N)cc1C/C=C\C.
What is the InChIKey of ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate?
The InChIKey is BOIHRFWRZYMBSI-ZLJXKSONSA-N. The full InChI is InChI=1S/C23H32F3N3O2/c1-6-9-10-18-15-19(12-11-17(18)7-2)20(13-14-23(24,25)26)28-21(29(5)27)16(4)22(30)31-8-3/h6-7,9,11-12,15,20,28H,2,8,10,13-14,27H2,1,3-5H3/b9-6-,21-16+.
What are the key properties of ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate?
ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate has a molecular weight of 439.52 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[amino(methyl)amino]-3-[[1-[3-[(Z)-but-2-enyl]-4-ethenylphenyl]-4,4,4-trifluorobutyl]amino]-2-methylprop-2-enoate is sourced from PubChem (CID 142866709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).