ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate

C21H22N2O2 — CID 11427614

IUPACethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/[C@H](c1ccccc1)N(CC#N)Cc1ccccc1
InChIInChI=1S/C21H22N2O2/c1-2-25-21(24)14-13-20(19-11-7-4-8-12-19)23(16-15-22)17-18-9-5-3-6-10-18/h3-14,20H,2,16-17H2,1H3/b14-13+/t20-/m1/s1
InChIKeyKZCHHTVWPVPEBJ-FBRRREGBSA-N
MW334.42 g/mol
LogP3.87
Rot. Bonds8

About ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate

ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate (PubChem CID 11427614) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate
PubChem CID11427614
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/[C@H](c1ccccc1)N(CC#N)Cc1ccccc1
InChIInChI=1S/C21H22N2O2/c1-2-25-21(24)14-13-20(19-11-7-4-8-12-19)23(16-15-22)17-18-9-5-3-6-10-18/h3-14,20H,2,16-17H2,1H3/b14-13+/t20-/m1/s1
InChIKeyKZCHHTVWPVPEBJ-FBRRREGBSA-N
XLogP3.87
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate (CID 11427614) is ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate is CCOC(=O)/C=C/[C@H](c1ccccc1)N(CC#N)Cc1ccccc1.
What is the InChIKey of ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate?
The InChIKey is KZCHHTVWPVPEBJ-FBRRREGBSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-25-21(24)14-13-20(19-11-7-4-8-12-19)23(16-15-22)17-18-9-5-3-6-10-18/h3-14,20H,2,16-17H2,1H3/b14-13+/t20-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate?
ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate has a molecular weight of 334.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate is sourced from PubChem (CID 11427614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).