2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide

C31H34ClN3O2 — CID 3396625

IUPAC2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccccc1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIInChI=1S/C31H34ClN3O2/c1-4-6-7-12-21-34(30(36)25-13-8-10-15-27(25)32)22(3)29-33-28-16-11-9-14-26(28)31(37)35(29)24-19-17-23(5-2)18-20-24/h8-11,13-20,22H,4-7,12,21H2,1-3H3
InChIKeyCMRYBVNTRJKQEQ-UHFFFAOYSA-N
MW516.09 g/mol
LogP7.39
Rot. Bonds10

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

2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide (PubChem CID 3396625) has the molecular formula C31H34ClN3O2 and a molecular weight of 516.09 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
PubChem CID3396625
Molecular FormulaC31H34ClN3O2
Molecular Weight516.09 g/mol
Exact Mass515.23
IUPAC Name2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
SMILESCCCCCCN(C(=O)c1ccccc1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
InChIInChI=1S/C31H34ClN3O2/c1-4-6-7-12-21-34(30(36)25-13-8-10-15-27(25)32)22(3)29-33-28-16-11-9-14-26(28)31(37)35(29)24-19-17-23(5-2)18-20-24/h8-11,13-20,22H,4-7,12,21H2,1-3H3
InChIKeyCMRYBVNTRJKQEQ-UHFFFAOYSA-N
XLogP7.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.09
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 4029648
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylpropanamide
CID 42721878
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylhexanamide
CID 42721882
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylnonanamide
CID 4661331
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylpropanamide
CID 42721977
2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 5197120
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 3906979
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-3-methoxybenzamide
CID 5225389
4-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 3431671
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]octanamide
CID 42721895

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The IUPAC name of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide (CID 3396625) is 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide is CCCCCCN(C(=O)c1ccccc1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(CC)cc1.
What is the InChIKey of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
The InChIKey is CMRYBVNTRJKQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O2/c1-4-6-7-12-21-34(30(36)25-13-8-10-15-27(25)32)22(3)29-33-28-16-11-9-14-26(28)31(37)35(29)24-19-17-23(5-2)18-20-24/h8-11,13-20,22H,4-7,12,21H2,1-3H3.
What are the key properties of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide?
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide has a molecular weight of 516.09 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide is sourced from PubChem (CID 3396625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).