4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide

C33H39N3O3 — CID 4018522

IUPAC4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
SMILESCCCCc1ccc(C(=O)N(CCCOC)C(C)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H39N3O3/c1-6-7-11-26-15-17-27(18-16-26)32(37)35(20-10-21-39-5)25(4)31-34-29-13-9-8-12-28(29)33(38)36(31)30-19-14-23(2)22-24(30)3/h8-9,12-19,22,25H,6-7,10-11,20-21H2,1-5H3
InChIKeyQRUDJIQXTOUKKF-UHFFFAOYSA-N
MW525.69 g/mol
LogP6.59
Rot. Bonds11

About 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide

4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 4018522) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
PubChem CID4018522
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
SMILESCCCCc1ccc(C(=O)N(CCCOC)C(C)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C33H39N3O3/c1-6-7-11-26-15-17-27(18-16-26)32(37)35(20-10-21-39-5)25(4)31-34-29-13-9-8-12-28(29)33(38)36(31)30-19-14-23(2)22-24(30)3/h8-9,12-19,22,25H,6-7,10-11,20-21H2,1-5H3
InChIKeyQRUDJIQXTOUKKF-UHFFFAOYSA-N
XLogP6.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.59
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-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-propylbenzamide
CID 42720516
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-pentylbenzamide
CID 16722317
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pentyl-N-propylbenzamide
CID 42718039
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685
N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-N-(2-phenylethyl)benzamide
CID 5225391
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
CID 42728881
4-butyl-N-[2-(dimethylamino)ethyl]-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42719503
4-butyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 3431671
4-butyl-N-(3-methoxypropyl)-N-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]benzamide
CID 5141627
N-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 42719994

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (CID 4018522) is 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is CCCCc1ccc(C(=O)N(CCCOC)C(C)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1.
What is the InChIKey of 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is QRUDJIQXTOUKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-6-7-11-26-15-17-27(18-16-26)32(37)35(20-10-21-39-5)25(4)31-34-29-13-9-8-12-28(29)33(38)36(31)30-19-14-23(2)22-24(30)3/h8-9,12-19,22,25H,6-7,10-11,20-21H2,1-5H3.
What are the key properties of 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 525.69 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4018522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).