N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide

C21H22ClN3O3 — CID 46925312

IUPACN-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCCC(C)NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-3-14(2)23-19(26)13-24-18-10-5-4-9-17(18)20(27)25(21(24)28)12-15-7-6-8-16(22)11-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyPYKRKEKSMWINQJ-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.78
Rot. Bonds6

About N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 46925312) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID46925312
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
SMILESCCC(C)NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-3-14(2)23-19(26)13-24-18-10-5-4-9-17(18)20(27)25(21(24)28)12-15-7-6-8-16(22)11-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)
InChIKeyPYKRKEKSMWINQJ-UHFFFAOYSA-N
XLogP2.78
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-2-(2,4-dioxo-3-propylquinazolin-1-yl)acetamide
CID 51696247
2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46925353
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46925137
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
CID 6502338
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7450507
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
N-[(2S)-butan-2-yl]-2-[3-(3-chlorophenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
CID 92727184
N-butan-2-yl-2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892227
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
N-[(2R)-butan-2-yl]-2-[6-[(3-methylphenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 95098165
2-[3-(3-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 93301719
4-[[1-[2-(butan-2-ylamino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 50793306

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 46925312) is N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide is CCC(C)NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21.
What is the InChIKey of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is PYKRKEKSMWINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-14(2)23-19(26)13-24-18-10-5-4-9-17(18)20(27)25(21(24)28)12-15-7-6-8-16(22)11-15/h4-11,14H,3,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide?
N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 399.88 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 46925312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).