N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide

C23H26N4O3 — CID 46397311

IUPACN-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(=O)n(CC(=O)Nc3c(C)cccc3C)cnc2c1
InChIInChI=1S/C23H26N4O3/c1-4-5-11-24-22(29)17-9-10-18-19(12-17)25-14-27(23(18)30)13-20(28)26-21-15(2)7-6-8-16(21)3/h6-10,12,14H,4-5,11,13H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyIKUWNJQSQCITOI-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.18
Rot. Bonds7

About N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide

N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide (PubChem CID 46397311) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide
PubChem CID46397311
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(=O)n(CC(=O)Nc3c(C)cccc3C)cnc2c1
InChIInChI=1S/C23H26N4O3/c1-4-5-11-24-22(29)17-9-10-18-19(12-17)25-14-27(23(18)30)13-20(28)26-21-15(2)7-6-8-16(21)3/h6-10,12,14H,4-5,11,13H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyIKUWNJQSQCITOI-UHFFFAOYSA-N
XLogP3.18
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-butyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 2286297
N-(cyclopropylmethyl)-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide
CID 50844589
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
3-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 50844530
N-butyl-2-methyl-3-(2-methylphenyl)-4-oxoquinazoline-7-carboxamide
CID 3057638
N-butyl-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]benzamide
CID 54834115
N-(2,3-dimethylphenyl)-2-(7-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 40743513
N-(3,4-dimethylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 852114
4-oxo-3-propylquinazoline-7-carbohydrazide
CID 66485394
3-[3-(4-oxoquinazolin-3-yl)propanoylamino]-N-propylbenzamide
CID 55705897
N-(4,6-dimethylpyrimidin-2-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 155294773

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide?
The IUPAC name of N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide (CID 46397311) is N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide is CCCCNC(=O)c1ccc2c(=O)n(CC(=O)Nc3c(C)cccc3C)cnc2c1.
What is the InChIKey of N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide?
The InChIKey is IKUWNJQSQCITOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-5-11-24-22(29)17-9-10-18-19(12-17)25-14-27(23(18)30)13-20(28)26-21-15(2)7-6-8-16(21)3/h6-10,12,14H,4-5,11,13H2,1-3H3,(H,24,29)(H,26,28).
What are the key properties of N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide?
N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 46397311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).