2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate

C19H22N2O2 — CID 14819697

IUPAC2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate
SMILESC/C(N)=C\C(=O)OCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-16(20)14-19(22)23-13-12-21(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15,20H2,1H3/b16-14+
InChIKeyQUQRXEJGSOVLHO-JQIJEIRASA-N
MW310.40 g/mol
LogP3.10
Rot. Bonds7

About 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate

2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate (PubChem CID 14819697) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate.

Molecular Properties

Compound Name2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate
PubChem CID14819697
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate
SMILESC/C(N)=C\C(=O)OCCN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-16(20)14-19(22)23-13-12-21(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15,20H2,1H3/b16-14+
InChIKeyQUQRXEJGSOVLHO-JQIJEIRASA-N
XLogP3.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate?
The IUPAC name of 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate (CID 14819697) is 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate.
What is the SMILES notation for 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate?
The canonical SMILES for 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate is C/C(N)=C\C(=O)OCCN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate?
The InChIKey is QUQRXEJGSOVLHO-JQIJEIRASA-N. The full InChI is InChI=1S/C19H22N2O2/c1-16(20)14-19(22)23-13-12-21(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15,20H2,1H3/b16-14+.
What are the key properties of 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate?
2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate has a molecular weight of 310.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzylanilino)ethyl (E)-3-aminobut-2-enoate is sourced from PubChem (CID 14819697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).