N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine

C28H29ClN4O — CID 141273192

IUPACN-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine
SMILESClc1ccccc1-c1ccc2nc(Nc3ccc(OCCC4CCCCCN4)cc3)ncc2c1
InChIInChI=1S/C28H29ClN4O/c29-26-8-4-3-7-25(26)20-9-14-27-21(18-20)19-31-28(33-27)32-23-10-12-24(13-11-23)34-17-15-22-6-2-1-5-16-30-22/h3-4,7-14,18-19,22,30H,1-2,5-6,15-17H2,(H,31,32,33)
InChIKeyIWBDLIZFNLUQEX-UHFFFAOYSA-N
MW473.02 g/mol
LogP6.99
Rot. Bonds7

About N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine

N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine (PubChem CID 141273192) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine
PubChem CID141273192
Molecular FormulaC28H29ClN4O
Molecular Weight473.02 g/mol
Exact Mass472.20
IUPAC NameN-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine
SMILESClc1ccccc1-c1ccc2nc(Nc3ccc(OCCC4CCCCCN4)cc3)ncc2c1
InChIInChI=1S/C28H29ClN4O/c29-26-8-4-3-7-25(26)20-9-14-27-21(18-20)19-31-28(33-27)32-23-10-12-24(13-11-23)34-17-15-22-6-2-1-5-16-30-22/h3-4,7-14,18-19,22,30H,1-2,5-6,15-17H2,(H,31,32,33)
InChIKeyIWBDLIZFNLUQEX-UHFFFAOYSA-N
XLogP6.99
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.02
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine?
The IUPAC name of N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine (CID 141273192) is N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine.
What is the SMILES notation for N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine?
The canonical SMILES for N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine is Clc1ccccc1-c1ccc2nc(Nc3ccc(OCCC4CCCCCN4)cc3)ncc2c1.
What is the InChIKey of N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine?
The InChIKey is IWBDLIZFNLUQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O/c29-26-8-4-3-7-25(26)20-9-14-27-21(18-20)19-31-28(33-27)32-23-10-12-24(13-11-23)34-17-15-22-6-2-1-5-16-30-22/h3-4,7-14,18-19,22,30H,1-2,5-6,15-17H2,(H,31,32,33).
What are the key properties of N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine?
N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine has a molecular weight of 473.02 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-2-yl)ethoxy]phenyl]-6-(2-chlorophenyl)quinazolin-2-amine is sourced from PubChem (CID 141273192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).