N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide

C29H30FN3O3 — CID 71625031

IUPACN-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)NCCOCCN)c2C)cc1
InChIInChI=1S/C29H30FN3O3/c1-3-36-26-7-5-4-6-23(26)20-8-10-21(11-9-20)28-19(2)27(29(34)32-15-17-35-16-14-31)24-18-22(30)12-13-25(24)33-28/h4-13,18H,3,14-17,31H2,1-2H3,(H,32,34)
InChIKeyIDFZVKOWUHJMBY-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.12
Rot. Bonds10

About N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide

N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide (PubChem CID 71625031) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
PubChem CID71625031
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC NameN-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)NCCOCCN)c2C)cc1
InChIInChI=1S/C29H30FN3O3/c1-3-36-26-7-5-4-6-23(26)20-8-10-21(11-9-20)28-19(2)27(29(34)32-15-17-35-16-14-31)24-18-22(30)12-13-25(24)33-28/h4-13,18H,3,14-17,31H2,1-2H3,(H,32,34)
InChIKeyIDFZVKOWUHJMBY-UHFFFAOYSA-N
XLogP5.12
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide (CID 71625031) is N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(C(=O)NCCOCCN)c2C)cc1.
What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide?
The InChIKey is IDFZVKOWUHJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-3-36-26-7-5-4-6-23(26)20-8-10-21(11-9-20)28-19(2)27(29(34)32-15-17-35-16-14-31)24-18-22(30)12-13-25(24)33-28/h4-13,18H,3,14-17,31H2,1-2H3,(H,32,34).
What are the key properties of N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide?
N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide is sourced from PubChem (CID 71625031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).