4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide

C34H40ClN3O3 — CID 5106854

IUPAC4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccc(CCCC)cc1)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C34H40ClN3O3/c1-5-7-9-10-22-37(33(39)26-14-12-25(13-15-26)11-8-6-2)24(3)32-36-31-23-27(35)16-21-30(31)34(40)38(32)28-17-19-29(41-4)20-18-28/h12-21,23-24H,5-11,22H2,1-4H3
InChIKeyIFUOLVABFGCFSS-UHFFFAOYSA-N
MW574.17 g/mol
LogP8.17
Rot. Bonds13

About 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide

4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide (PubChem CID 5106854) has the molecular formula C34H40ClN3O3 and a molecular weight of 574.17 g/mol. Its IUPAC name is 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide.

Molecular Properties

Compound Name4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
PubChem CID5106854
Molecular FormulaC34H40ClN3O3
Molecular Weight574.17 g/mol
Exact Mass573.28
IUPAC Name4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccc(CCCC)cc1)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C34H40ClN3O3/c1-5-7-9-10-22-37(33(39)26-14-12-25(13-15-26)11-8-6-2)24(3)32-36-31-23-27(35)16-21-30(31)34(40)38(32)28-17-19-29(41-4)20-18-28/h12-21,23-24H,5-11,22H2,1-4H3
InChIKeyIFUOLVABFGCFSS-UHFFFAOYSA-N
XLogP8.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.17
LogP ≤ 58.17
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

4-butyl-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 42657450
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
CID 42657545
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea
CID 3416356
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 5225389
4-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)benzamide
CID 4312468
N-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-thiophen-2-ylacetamide
CID 3413058
4-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 3431671
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42717924
N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
CID 4237353
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pentyl-N-propylbenzamide
CID 42718039

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The IUPAC name of 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide (CID 5106854) is 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide.
What is the SMILES notation for 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The canonical SMILES for 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide is CCCCCCN(C(=O)c1ccc(CCCC)cc1)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The InChIKey is IFUOLVABFGCFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O3/c1-5-7-9-10-22-37(33(39)26-14-12-25(13-15-26)11-8-6-2)24(3)32-36-31-23-27(35)16-21-30(31)34(40)38(32)28-17-19-29(41-4)20-18-28/h12-21,23-24H,5-11,22H2,1-4H3.
What are the key properties of 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide has a molecular weight of 574.17 g/mol, XLogP of 8.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide is sourced from PubChem (CID 5106854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).