N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide

C27H26BrN3O2 — CID 42715950

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
SMILESCCCCN(C(=O)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C27H26BrN3O2/c1-3-4-18-30(26(32)20-10-6-5-7-11-20)19(2)25-29-24-13-9-8-12-23(24)27(33)31(25)22-16-14-21(28)15-17-22/h5-17,19H,3-4,18H2,1-2H3
InChIKeyWDXJEBWOWCPLHO-UHFFFAOYSA-N
MW504.43 g/mol
LogP6.15
Rot. Bonds7

About N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide (PubChem CID 42715950) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
PubChem CID42715950
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
SMILESCCCCN(C(=O)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C27H26BrN3O2/c1-3-4-18-30(26(32)20-10-6-5-7-11-20)19(2)25-29-24-13-9-8-12-23(24)27(33)31(25)22-16-14-21(28)15-17-22/h5-17,19H,3-4,18H2,1-2H3
InChIKeyWDXJEBWOWCPLHO-UHFFFAOYSA-N
XLogP6.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4652716
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42727890
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
4-bromo-N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 46116452
4-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 3431671
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716312
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 42715967
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pentyl-N-propylbenzamide
CID 42718039
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 5108410

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide (CID 42715950) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide is CCCCN(C(=O)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide?
The InChIKey is WDXJEBWOWCPLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c1-3-4-18-30(26(32)20-10-6-5-7-11-20)19(2)25-29-24-13-9-8-12-23(24)27(33)31(25)22-16-14-21(28)15-17-22/h5-17,19H,3-4,18H2,1-2H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide has a molecular weight of 504.43 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide is sourced from PubChem (CID 42715950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).