ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate

C28H26N4O3 — CID 126517958

IUPACethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
SMILESCCOC(=O)NCCNc1ccc(-c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)cc1
InChIInChI=1S/C28H26N4O3/c1-3-35-28(33)31-16-15-30-22-13-11-21(12-14-22)25-18-32-26-23(5-4-6-24(26)27(25)34-2)20-9-7-19(17-29)8-10-20/h4-14,18,30H,3,15-16H2,1-2H3,(H,31,33)
InChIKeyIVVANFGGWIPKRM-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.61
Rot. Bonds8

About ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate

ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate (PubChem CID 126517958) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
PubChem CID126517958
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Nameethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
SMILESCCOC(=O)NCCNc1ccc(-c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)cc1
InChIInChI=1S/C28H26N4O3/c1-3-35-28(33)31-16-15-30-22-13-11-21(12-14-22)25-18-32-26-23(5-4-6-24(26)27(25)34-2)20-9-7-19(17-29)8-10-20/h4-14,18,30H,3,15-16H2,1-2H3,(H,31,33)
InChIKeyIVVANFGGWIPKRM-UHFFFAOYSA-N
XLogP5.61
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate (CID 126517958) is ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate is CCOC(=O)NCCNc1ccc(-c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)cc1.
What is the InChIKey of ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
The InChIKey is IVVANFGGWIPKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-3-35-28(33)31-16-15-30-22-13-11-21(12-14-22)25-18-32-26-23(5-4-6-24(26)27(25)34-2)20-9-7-19(17-29)8-10-20/h4-14,18,30H,3,15-16H2,1-2H3,(H,31,33).
What are the key properties of ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate?
ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate has a molecular weight of 466.54 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate is sourced from PubChem (CID 126517958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).