tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate

C26H31N3O2 — CID 155557864

IUPACtert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-18-10-9-17-27-24-19-21(16-15-20-11-5-4-6-12-20)29-23-14-8-7-13-22(23)24/h4-8,11-16,19H,9-10,17-18H2,1-3H3,(H,27,29)(H,28,30)/b16-15+
InChIKeyFBKSIHWFGBMKAZ-FOCLMDBBSA-N
MW417.55 g/mol
LogP6.12
Rot. Bonds8

About tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate (PubChem CID 155557864) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate
PubChem CID155557864
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Nametert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-18-10-9-17-27-24-19-21(16-15-20-11-5-4-6-12-20)29-23-14-8-7-13-22(23)24/h4-8,11-16,19H,9-10,17-18H2,1-3H3,(H,27,29)(H,28,30)/b16-15+
InChIKeyFBKSIHWFGBMKAZ-FOCLMDBBSA-N
XLogP6.12
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate (CID 155557864) is tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNc1cc(/C=C/c2ccccc2)nc2ccccc12.
What is the InChIKey of tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate?
The InChIKey is FBKSIHWFGBMKAZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-26(2,3)31-25(30)28-18-10-9-17-27-24-19-21(16-15-20-11-5-4-6-12-20)29-23-14-8-7-13-22(23)24/h4-8,11-16,19H,9-10,17-18H2,1-3H3,(H,27,29)(H,28,30)/b16-15+.
What are the key properties of tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]butyl]carbamate is sourced from PubChem (CID 155557864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).