ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate

C26H34N4O2 — CID 100966188

IUPACethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate
SMILESCCCCCC(N(CC/C=C/C(=O)OCC)Cc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C26H34N4O2/c1-3-5-7-18-25(30-24-17-11-10-16-23(24)27-28-30)29(21-22-14-8-6-9-15-22)20-13-12-19-26(31)32-4-2/h6,8-12,14-17,19,25H,3-5,7,13,18,20-21H2,1-2H3/b19-12+
InChIKeyVNXDVOLPHNOHPN-XDHOZWIPSA-N
MW434.58 g/mol
LogP5.52
Rot. Bonds13

About ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate

ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate (PubChem CID 100966188) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate
PubChem CID100966188
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Nameethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate
SMILESCCCCCC(N(CC/C=C/C(=O)OCC)Cc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C26H34N4O2/c1-3-5-7-18-25(30-24-17-11-10-16-23(24)27-28-30)29(21-22-14-8-6-9-15-22)20-13-12-19-26(31)32-4-2/h6,8-12,14-17,19,25H,3-5,7,13,18,20-21H2,1-2H3/b19-12+
InChIKeyVNXDVOLPHNOHPN-XDHOZWIPSA-N
XLogP5.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate (CID 100966188) is ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate is CCCCCC(N(CC/C=C/C(=O)OCC)Cc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate?
The InChIKey is VNXDVOLPHNOHPN-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-5-7-18-25(30-24-17-11-10-16-23(24)27-28-30)29(21-22-14-8-6-9-15-22)20-13-12-19-26(31)32-4-2/h6,8-12,14-17,19,25H,3-5,7,13,18,20-21H2,1-2H3/b19-12+.
What are the key properties of ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate?
ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate has a molecular weight of 434.58 g/mol, XLogP of 5.52, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[1-(benzotriazol-1-yl)hexyl-benzylamino]pent-2-enoate is sourced from PubChem (CID 100966188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).