3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C22H23BrN4O3 — CID 136935246

IUPAC3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC(NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN4O3/c1-3-27(13-20-25-18-7-5-4-6-17(18)22(30)26-20)21(29)12-19(24-14(2)28)15-8-10-16(23)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)(H,25,26,30)
InChIKeySXVCGIMCIHZUQA-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.30
Rot. Bonds7

About 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 136935246) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
PubChem CID136935246
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC(NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrN4O3/c1-3-27(13-20-25-18-7-5-4-6-17(18)22(30)26-20)21(29)12-19(24-14(2)28)15-8-10-16(23)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)(H,25,26,30)
InChIKeySXVCGIMCIHZUQA-UHFFFAOYSA-N
XLogP3.30
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
CID 135821026
(3S)-3-acetamido-3-(4-chlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135891568
(3R)-3-acetamido-N-methyl-3-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135877147
(3S)-3-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylpropanamide
CID 135958561
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-propan-2-ylurea
CID 135680669
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
3-[1-(4-chlorophenyl)ethyl]-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 137017001
(3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 135953944
4-amino-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 137100232
2-acetamido-2-cyclopentyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 137315315
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 136929486
N-ethyl-2-(1-hydroxycyclopentyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136821194

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 136935246) is 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC(NC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The InChIKey is SXVCGIMCIHZUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-3-27(13-20-25-18-7-5-4-6-17(18)22(30)26-20)21(29)12-19(24-14(2)28)15-8-10-16(23)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,24,28)(H,25,26,30).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 471.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 136935246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).