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

C24H27N3O2 — CID 155529746

IUPACtert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H27N3O2/c1-24(2,3)29-23(28)26-16-15-25-22-17-19(14-13-18-9-5-4-6-10-18)27-21-12-8-7-11-20(21)22/h4-14,17H,15-16H2,1-3H3,(H,25,27)(H,26,28)/b14-13+
InChIKeySEQUVFRZXCPWHE-BUHFOSPRSA-N
MW389.50 g/mol
LogP5.34
Rot. Bonds6

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

tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate (PubChem CID 155529746) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
PubChem CID155529746
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Nametert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(/C=C/c2ccccc2)nc2ccccc12
InChIInChI=1S/C24H27N3O2/c1-24(2,3)29-23(28)26-16-15-25-22-17-19(14-13-18-9-5-4-6-10-18)27-21-12-8-7-11-20(21)22/h4-14,17H,15-16H2,1-3H3,(H,25,27)(H,26,28)/b14-13+
InChIKeySEQUVFRZXCPWHE-BUHFOSPRSA-N
XLogP5.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.34
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-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate (CID 155529746) is tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cc(/C=C/c2ccccc2)nc2ccccc12.
What is the InChIKey of tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate?
The InChIKey is SEQUVFRZXCPWHE-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-24(2,3)29-23(28)26-16-15-25-22-17-19(14-13-18-9-5-4-6-10-18)27-21-12-8-7-11-20(21)22/h4-14,17H,15-16H2,1-3H3,(H,25,27)(H,26,28)/b14-13+.
What are the key properties of tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(E)-2-phenylethenyl]quinolin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 155529746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).