2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C30H31Cl2N3O2 — CID 5197120

IUPAC2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCCCCCCN(C(=O)c1ccc(Cl)cc1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C30H31Cl2N3O2/c1-4-5-6-9-18-34(29(36)24-17-14-22(31)19-26(24)32)21(3)28-33-27-11-8-7-10-25(27)30(37)35(28)23-15-12-20(2)13-16-23/h7-8,10-17,19,21H,4-6,9,18H2,1-3H3
InChIKeyLLIIGNFEGIVXFI-UHFFFAOYSA-N
MW536.50 g/mol
LogP7.78
Rot. Bonds9

About 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 5197120) has the molecular formula C30H31Cl2N3O2 and a molecular weight of 536.50 g/mol. Its IUPAC name is 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
PubChem CID5197120
Molecular FormulaC30H31Cl2N3O2
Molecular Weight536.50 g/mol
Exact Mass535.18
IUPAC Name2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
SMILESCCCCCCN(C(=O)c1ccc(Cl)cc1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C30H31Cl2N3O2/c1-4-5-6-9-18-34(29(36)24-17-14-22(31)19-26(24)32)21(3)28-33-27-11-8-7-10-25(27)30(37)35(28)23-15-12-20(2)13-16-23/h7-8,10-17,19,21H,4-6,9,18H2,1-3H3
InChIKeyLLIIGNFEGIVXFI-UHFFFAOYSA-N
XLogP7.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 57.78
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

N-butyl-2,4-dichloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 4553731
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 3396625
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
2,4-dichloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylbenzamide
CID 4018495
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
2-fluoro-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42719027
N-benzyl-2,4-dichloro-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4560753
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4007499
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
CID 42715589
2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
CID 4029648

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 5197120) is 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is CCCCCCN(C(=O)c1ccc(Cl)cc1Cl)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
The InChIKey is LLIIGNFEGIVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O2/c1-4-5-6-9-18-34(29(36)24-17-14-22(31)19-26(24)32)21(3)28-33-27-11-8-7-10-25(27)30(37)35(28)23-15-12-20(2)13-16-23/h7-8,10-17,19,21H,4-6,9,18H2,1-3H3.
What are the key properties of 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?
2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 536.50 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-hexyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 5197120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).