2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C30H32F3N5O2 — CID 58829734

IUPAC2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCCN(CC)CCOc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIInChI=1S/C30H32F3N5O2/c1-5-38(6-2)13-14-40-27-12-9-22(30(31,32)33)16-25(27)28(39)36-23-10-7-19(3)24(17-23)20-8-11-26-21(15-20)18-35-29(34-4)37-26/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,36,39)(H,34,35,37)
InChIKeyXMWIKAJHZFJIOH-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.64
Rot. Bonds10

About 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 58829734) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID58829734
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCCN(CC)CCOc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1
InChIInChI=1S/C30H32F3N5O2/c1-5-38(6-2)13-14-40-27-12-9-22(30(31,32)33)16-25(27)28(39)36-23-10-7-19(3)24(17-23)20-8-11-26-21(15-20)18-35-29(34-4)37-26/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,36,39)(H,34,35,37)
InChIKeyXMWIKAJHZFJIOH-UHFFFAOYSA-N
XLogP6.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 58829734) is 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is CCN(CC)CCOc1ccc(C(F)(F)F)cc1C(=O)Nc1ccc(C)c(-c2ccc3nc(NC)ncc3c2)c1.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XMWIKAJHZFJIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-5-38(6-2)13-14-40-27-12-9-22(30(31,32)33)16-25(27)28(39)36-23-10-7-19(3)24(17-23)20-8-11-26-21(15-20)18-35-29(34-4)37-26/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,36,39)(H,34,35,37).
What are the key properties of 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 551.61 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).