4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide

C22H23BrClN3O3 — CID 136959720

IUPAC4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C22H23BrClN3O3/c1-2-10-27(21(28)7-4-11-30-17-6-3-5-15(23)12-17)14-20-25-19-13-16(24)8-9-18(19)22(29)26-20/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3,(H,25,26,29)
InChIKeyUUWKAXMUYWLPBH-UHFFFAOYSA-N
MW492.80 g/mol
LogP4.94
Rot. Bonds9

About 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide

4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide (PubChem CID 136959720) has the molecular formula C22H23BrClN3O3 and a molecular weight of 492.80 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide
PubChem CID136959720
Molecular FormulaC22H23BrClN3O3
Molecular Weight492.80 g/mol
Exact Mass491.06
IUPAC Name4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C22H23BrClN3O3/c1-2-10-27(21(28)7-4-11-30-17-6-3-5-15(23)12-17)14-20-25-19-13-16(24)8-9-18(19)22(29)26-20/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3,(H,25,26,29)
InChIKeyUUWKAXMUYWLPBH-UHFFFAOYSA-N
XLogP4.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.80
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3-methoxyphenyl)-N-propylpropanamide
CID 137285448
4-(4-acetylphenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylbutanamide
CID 135775979
N-[4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-4-oxobutyl]benzamide
CID 137294577
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(3-chlorophenoxy)-N-ethylacetamide
CID 135875144
3-(3-bromo-4-methoxyphenyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylpropanamide
CID 135993529
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-naphthalen-2-yl-N-propylacetamide
CID 135962407
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide
CID 135962441
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 135848582
2-(4-bromo-2-fluorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875187

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide (CID 136959720) is 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCCOc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide?
The InChIKey is UUWKAXMUYWLPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O3/c1-2-10-27(21(28)7-4-11-30-17-6-3-5-15(23)12-17)14-20-25-19-13-16(24)8-9-18(19)22(29)26-20/h3,5-6,8-9,12-13H,2,4,7,10-11,14H2,1H3,(H,25,26,29).
What are the key properties of 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide?
4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide has a molecular weight of 492.80 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide is sourced from PubChem (CID 136959720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).