3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide

C22H23BrClN3O3 — CID 42728275

IUPAC3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C22H23BrClN3O3/c1-14(20-25-19-13-17(24)8-9-18(19)22(29)26(20)2)27(10-5-11-30-3)21(28)15-6-4-7-16(23)12-15/h4,6-9,12-14H,5,10-11H2,1-3H3
InChIKeyDKKPEUJEZUWVNT-UHFFFAOYSA-N
MW492.80 g/mol
LogP4.59
Rot. Bonds7

About 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide

3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42728275) has the molecular formula C22H23BrClN3O3 and a molecular weight of 492.80 g/mol. Its IUPAC name is 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide
PubChem CID42728275
Molecular FormulaC22H23BrClN3O3
Molecular Weight492.80 g/mol
Exact Mass491.06
IUPAC Name3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2cc(Cl)ccc2c(=O)n1C
InChIInChI=1S/C22H23BrClN3O3/c1-14(20-25-19-13-17(24)8-9-18(19)22(29)26(20)2)27(10-5-11-30-3)21(28)15-6-4-7-16(23)12-15/h4,6-9,12-14H,5,10-11H2,1-3H3
InChIKeyDKKPEUJEZUWVNT-UHFFFAOYSA-N
XLogP4.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.80
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)-4-methylbenzamide
CID 42728218
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)hexanamide
CID 42728261
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)-2-phenylbutanamide
CID 42728268
4-bromo-N-butyl-N-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42713910
N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 5115824
N-butyl-3,4-dichloro-N-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42713904
3,4-dichloro-N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)benzamide
CID 42712390
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42727890
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbutanamide
CID 42716945
N-(6-aminohexyl)-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methoxyacetamide
CID 3334969
3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 3447116
N-butyl-4-chloro-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42711515

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide (CID 42728275) is 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide is COCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2cc(Cl)ccc2c(=O)n1C.
What is the InChIKey of 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is DKKPEUJEZUWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN3O3/c1-14(20-25-19-13-17(24)8-9-18(19)22(29)26(20)2)27(10-5-11-30-3)21(28)15-6-4-7-16(23)12-15/h4,6-9,12-14H,5,10-11H2,1-3H3.
What are the key properties of 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide?
3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 492.80 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42728275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).