2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C23H25Cl2N3O5 — CID 162261787

IUPAC2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1ccc(CN2C(=O)CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1.NCC(=O)O
InChIInChI=1S/C21H20Cl2N2O3.C2H5NO2/c1-21(2,3)14-6-4-13(5-7-14)12-24-18(26)11-19(27)25(20(24)28)17-9-8-15(22)10-16(17)23;3-1-2(4)5/h4-10H,11-12H2,1-3H3;1,3H2,(H,4,5)
InChIKeyZZISGUGRILQJFL-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.21
Rot. Bonds4

About 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione

2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 162261787) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID162261787
Molecular FormulaC23H25Cl2N3O5
Molecular Weight494.38 g/mol
Exact Mass493.12
IUPAC Name2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1ccc(CN2C(=O)CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1.NCC(=O)O
InChIInChI=1S/C21H20Cl2N2O3.C2H5NO2/c1-21(2,3)14-6-4-13(5-7-14)12-24-18(26)11-19(27)25(20(24)28)17-9-8-15(22)10-16(17)23;3-1-2(4)5/h4-10H,11-12H2,1-3H3;1,3H2,(H,4,5)
InChIKeyZZISGUGRILQJFL-UHFFFAOYSA-N
XLogP4.21
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[(4-tert-butylphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 68637037
4-[(5-acetyl-2-oxo-3H-indol-1-yl)methyl]benzoic acid
CID 84758253
1-acetyl-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4-dione
CID 56697545
2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetic acid;ethyl 2-[4-[5-[(4-chlorophenyl)methyl]-7-(ethylcarbamoyl)-2,4-dioxo-1,5-benzodiazepin-1-yl]phenyl]acetate
CID 157091673
5-acetyl-1-[(4-aminophenyl)methyl]-3H-indol-2-one
CID 84758268
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
2-amino-N-[1-[(4-chlorophenyl)methyl]-2-oxo-3,4-dihydroquinolin-6-yl]-2-methylpentanamide
CID 119756427
3-(6-chloro-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanehydrazide
CID 79630982
3-(2,4-dichlorophenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19425383
7-amino-N-[4-[(6-chloro-2-oxo-3H-indol-1-yl)methyl]phenyl]heptanamide;hydrochloride
CID 119756085

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 162261787) is 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is CC(C)(C)c1ccc(CN2C(=O)CC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZZISGUGRILQJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3.C2H5NO2/c1-21(2,3)14-6-4-13(5-7-14)12-24-18(26)11-19(27)25(20(24)28)17-9-8-15(22)10-16(17)23;3-1-2(4)5/h4-10H,11-12H2,1-3H3;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 494.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;1-[(4-tert-butylphenyl)methyl]-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 162261787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).