3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide

C31H28BrN3O2 — CID 4652716

IUPAC3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1
InChIInChI=1S/C31H28BrN3O2/c1-3-4-18-34(30(36)24-12-9-13-25(32)19-24)21(2)29-33-28-15-8-7-14-27(28)31(37)35(29)26-17-16-22-10-5-6-11-23(22)20-26/h5-17,19-21H,3-4,18H2,1-2H3
InChIKeyHVXALALJNPJHRH-UHFFFAOYSA-N
MW554.49 g/mol
LogP7.30
Rot. Bonds7

About 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide

3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide (PubChem CID 4652716) has the molecular formula C31H28BrN3O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
PubChem CID4652716
Molecular FormulaC31H28BrN3O2
Molecular Weight554.49 g/mol
Exact Mass553.14
IUPAC Name3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
SMILESCCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1
InChIInChI=1S/C31H28BrN3O2/c1-3-4-18-34(30(36)24-12-9-13-25(32)19-24)21(2)29-33-28-15-8-7-14-27(28)31(37)35(29)26-17-16-22-10-5-6-11-23(22)20-26/h5-17,19-21H,3-4,18H2,1-2H3
InChIKeyHVXALALJNPJHRH-UHFFFAOYSA-N
XLogP7.30
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[2-(dimethylamino)ethyl]-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 42721379
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butylbenzamide
CID 42715950
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 5108410
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716312
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
3-bromo-N-butyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3937988
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 42657662
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 5225389
2-chloro-N-(3-methylbutyl)-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 5125474
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?
The IUPAC name of 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide (CID 4652716) is 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?
The canonical SMILES for 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide is CCCCN(C(=O)c1cccc(Br)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1.
What is the InChIKey of 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?
The InChIKey is HVXALALJNPJHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O2/c1-3-4-18-34(30(36)24-12-9-13-25(32)19-24)21(2)29-33-28-15-8-7-14-27(28)31(37)35(29)26-17-16-22-10-5-6-11-23(22)20-26/h5-17,19-21H,3-4,18H2,1-2H3.
What are the key properties of 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide?
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide has a molecular weight of 554.49 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 4652716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).