N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide

C29H39BrN4O2 — CID 42719576

IUPACN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
SMILESCCCCCCCC(=O)N(CCN(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C29H39BrN4O2/c1-5-7-8-9-10-15-27(35)33(21-20-32(3)4)26(6-2)28-31-25-14-12-11-13-24(25)29(36)34(28)23-18-16-22(30)17-19-23/h11-14,16-19,26H,5-10,15,20-21H2,1-4H3
InChIKeyVCNJKUZGSHWOCR-UHFFFAOYSA-N
MW555.56 g/mol
LogP6.35
Rot. Bonds13

About N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide

N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide (PubChem CID 42719576) has the molecular formula C29H39BrN4O2 and a molecular weight of 555.56 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
PubChem CID42719576
Molecular FormulaC29H39BrN4O2
Molecular Weight555.56 g/mol
Exact Mass554.23
IUPAC NameN-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
SMILESCCCCCCCC(=O)N(CCN(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIInChI=1S/C29H39BrN4O2/c1-5-7-8-9-10-15-27(35)33(21-20-32(3)4)26(6-2)28-31-25-14-12-11-13-24(25)29(36)34(28)23-18-16-22(30)17-19-23/h11-14,16-19,26H,5-10,15,20-21H2,1-4H3
InChIKeyVCNJKUZGSHWOCR-UHFFFAOYSA-N
XLogP6.35
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 56.35
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-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 42719572
N-[2-(dimethylamino)ethyl]-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]decanamide
CID 4600532
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-ethyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]heptanamide
CID 42722686
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)nonanamide
CID 42718901
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
CID 42717885
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyl-2-phenylmethoxyacetamide
CID 4314593
N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]octanamide
CID 5141628
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methoxyethyl)heptanamide
CID 42715926
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide (CID 42719576) is N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide is CCCCCCCC(=O)N(CCN(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide?
The InChIKey is VCNJKUZGSHWOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN4O2/c1-5-7-8-9-10-15-27(35)33(21-20-32(3)4)26(6-2)28-31-25-14-12-11-13-24(25)29(36)34(28)23-18-16-22(30)17-19-23/h11-14,16-19,26H,5-10,15,20-21H2,1-4H3.
What are the key properties of N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide?
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide has a molecular weight of 555.56 g/mol, XLogP of 6.35, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide is sourced from PubChem (CID 42719576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).