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

C29H31N3O3 — CID 42728858

IUPACN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(C(=O)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C29H31N3O3/c1-20-15-16-26(21(2)19-20)32-27(30-25-14-9-8-13-24(25)29(32)34)22(3)31(17-10-18-35-4)28(33)23-11-6-5-7-12-23/h5-9,11-16,19,22H,10,17-18H2,1-4H3
InChIKeyASAQFJQTFZADCU-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.24
Rot. Bonds8

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

N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42728858) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
PubChem CID42728858
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC NameN-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(C(=O)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C29H31N3O3/c1-20-15-16-26(21(2)19-20)32-27(30-25-14-9-8-13-24(25)29(32)34)22(3)31(17-10-18-35-4)28(33)23-11-6-5-7-12-23/h5-9,11-16,19,22H,10,17-18H2,1-4H3
InChIKeyASAQFJQTFZADCU-UHFFFAOYSA-N
XLogP5.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.24
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-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 4018522
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
CID 42728881
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
3-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 3447116
3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
CID 42719884
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethyl-2-methylpropanamide
CID 42719958
4-chloro-N-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylbenzamide
CID 4032184
N-ethyl-N-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42723568
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42719955
2-fluoro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42727689
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-fluoro-N-hexylbenzamide
CID 42720685

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (CID 42728858) is N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is COCCCN(C(=O)c1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is ASAQFJQTFZADCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-15-16-26(21(2)19-20)32-27(30-25-14-9-8-13-24(25)29(32)34)22(3)31(17-10-18-35-4)28(33)23-11-6-5-7-12-23/h5-9,11-16,19,22H,10,17-18H2,1-4H3.
What are the key properties of N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 469.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42728858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).