ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate

C20H20BrN3O2 — CID 11524463

IUPACethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/Nc1ccc(Br)cc1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20BrN3O2/c1-3-26-20(25)18(13-22)19(24-17-11-9-16(21)10-12-17)23-14(2)15-7-5-4-6-8-15/h4-12,14,23-24H,3H2,1-2H3/b19-18+/t14-/m0/s1
InChIKeyUVAJSUFUVXKJBM-HLAUDOPJSA-N
MW414.30 g/mol
LogP4.51
Rot. Bonds7

About ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate

ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate (PubChem CID 11524463) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
PubChem CID11524463
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Nameethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/Nc1ccc(Br)cc1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C20H20BrN3O2/c1-3-26-20(25)18(13-22)19(24-17-11-9-16(21)10-12-17)23-14(2)15-7-5-4-6-8-15/h4-12,14,23-24H,3H2,1-2H3/b19-18+/t14-/m0/s1
InChIKeyUVAJSUFUVXKJBM-HLAUDOPJSA-N
XLogP4.51
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11582161
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
CID 10593014
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate (CID 11524463) is ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate is CCOC(=O)/C(C#N)=C(/Nc1ccc(Br)cc1)N[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate?
The InChIKey is UVAJSUFUVXKJBM-HLAUDOPJSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-3-26-20(25)18(13-22)19(24-17-11-9-16(21)10-12-17)23-14(2)15-7-5-4-6-8-15/h4-12,14,23-24H,3H2,1-2H3/b19-18+/t14-/m0/s1.
What are the key properties of ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate?
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate has a molecular weight of 414.30 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate is sourced from PubChem (CID 11524463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).