N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C25H22BrN3O3 — CID 135738147

IUPACN-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22BrN3O3/c1-17(32-20-13-11-19(26)12-14-20)25(31)29(15-18-7-3-2-4-8-18)16-23-27-22-10-6-5-9-21(22)24(30)28-23/h2-14,17H,15-16H2,1H3,(H,27,28,30)
InChIKeyDOLCPDBJPKAPOE-UHFFFAOYSA-N
MW492.37 g/mol
LogP4.68
Rot. Bonds7

About N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 135738147) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
PubChem CID135738147
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC NameN-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22BrN3O3/c1-17(32-20-13-11-19(26)12-14-20)25(31)29(15-18-7-3-2-4-8-18)16-23-27-22-10-6-5-9-21(22)24(30)28-23/h2-14,17H,15-16H2,1H3,(H,27,28,30)
InChIKeyDOLCPDBJPKAPOE-UHFFFAOYSA-N
XLogP4.68
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738162
(2R)-2-(4-fluorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135939340
(2S)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135898154
(2R)-2-(4-methylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135956667
2-(4-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylpropanamide
CID 135962144
(2S)-2-(4-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891643
(2S)-N-benzyl-2-(4-methylphenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135909926
2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 135429083
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
N-benzyl-2-(difluoromethoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738144

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 135738147) is N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is CC(Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The InChIKey is DOLCPDBJPKAPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c1-17(32-20-13-11-19(26)12-14-20)25(31)29(15-18-7-3-2-4-8-18)16-23-27-22-10-6-5-9-21(22)24(30)28-23/h2-14,17H,15-16H2,1H3,(H,27,28,30).
What are the key properties of N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 492.37 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-bromophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 135738147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).