N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

C21H21ClFN3O3 — CID 135600169

IUPACN-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O3/c1-2-3-10-26(20(27)13-29-18-9-8-14(23)11-16(18)22)12-19-24-17-7-5-4-6-15(17)21(28)25-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,24,25,28)
InChIKeyINQFEKDZZZVUHD-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.92
Rot. Bonds8

About N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide

N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (PubChem CID 135600169) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
PubChem CID135600169
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O3/c1-2-3-10-26(20(27)13-29-18-9-8-14(23)11-16(18)22)12-19-24-17-7-5-4-6-15(17)21(28)25-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,24,25,28)
InChIKeyINQFEKDZZZVUHD-UHFFFAOYSA-N
XLogP3.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
The IUPAC name of N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide (CID 135600169) is N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide.
What is the SMILES notation for N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
The canonical SMILES for N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
The InChIKey is INQFEKDZZZVUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-2-3-10-26(20(27)13-29-18-9-8-14(23)11-16(18)22)12-19-24-17-7-5-4-6-15(17)21(28)25-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,24,25,28).
What are the key properties of N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide?
N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide has a molecular weight of 417.87 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide is sourced from PubChem (CID 135600169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).