1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate

C25H29N3O5 — CID 145495499

IUPAC1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate
SMILESCOC(=O)N(CC(C)=O)Cc1ccccc1.Cc1ccc2c(c1)CC1(C2)C(=O)NC(=O)N1C
InChIInChI=1S/C13H14N2O2.C12H15NO3/c1-8-3-4-9-6-13(7-10(9)5-8)11(16)14-12(17)15(13)2;1-10(14)8-13(12(15)16-2)9-11-6-4-3-5-7-11/h3-5H,6-7H2,1-2H3,(H,14,16,17);3-7H,8-9H2,1-2H3
InChIKeyZSUPDOBSYCANOR-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.86
Rot. Bonds4

About 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate

1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate (PubChem CID 145495499) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Name1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate
PubChem CID145495499
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate
SMILESCOC(=O)N(CC(C)=O)Cc1ccccc1.Cc1ccc2c(c1)CC1(C2)C(=O)NC(=O)N1C
InChIInChI=1S/C13H14N2O2.C12H15NO3/c1-8-3-4-9-6-13(7-10(9)5-8)11(16)14-12(17)15(13)2;1-10(14)8-13(12(15)16-2)9-11-6-4-3-5-7-11/h3-5H,6-7H2,1-2H3,(H,14,16,17);3-7H,8-9H2,1-2H3
InChIKeyZSUPDOBSYCANOR-UHFFFAOYSA-N
XLogP2.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-3-phenylmethoxypropanamide
CID 59581352
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
3-chloro-2,2-dimethyl-N-[2-[[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]amino]-2-oxoethyl]-N-(naphthalen-2-ylmethyl)propanamide
CID 59581280
methyl N-benzyl-N-(7-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 23191735
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
methyl 2-[benzyl-[2-(2-bromo-4-methylphenoxy)propanoyl]amino]acetate
CID 55991956
methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate
CID 69494799
2-[acetyl(benzyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 113161291
methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate
CID 143150981
methyl (3R)-3-benzyl-7-methyl-2,4-dihydro-1H-quinoline-3-carboxylate
CID 164673470
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781

Frequently Asked Questions

What is the IUPAC name of 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate?
The IUPAC name of 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate (CID 145495499) is 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate.
What is the SMILES notation for 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate?
The canonical SMILES for 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate is COC(=O)N(CC(C)=O)Cc1ccccc1.Cc1ccc2c(c1)CC1(C2)C(=O)NC(=O)N1C.
What is the InChIKey of 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate?
The InChIKey is ZSUPDOBSYCANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C12H15NO3/c1-8-3-4-9-6-13(7-10(9)5-8)11(16)14-12(17)15(13)2;1-10(14)8-13(12(15)16-2)9-11-6-4-3-5-7-11/h3-5H,6-7H2,1-2H3,(H,14,16,17);3-7H,8-9H2,1-2H3.
What are the key properties of 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate?
1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate has a molecular weight of 451.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1',5-dimethylspiro[1,3-dihydroindene-2,5'-imidazolidine]-2',4'-dione;methyl N-benzyl-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 145495499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).