N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide

C21H20ClN3O6 — CID 110204140

IUPACN-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
SMILESCOc1ccc(N2C(=O)N[C@@H](CC(=O)NCc3cc(Cl)cc4c3OCOC4)C2=O)cc1
InChIInChI=1S/C21H20ClN3O6/c1-29-16-4-2-15(3-5-16)25-20(27)17(24-21(25)28)8-18(26)23-9-12-6-14(22)7-13-10-30-11-31-19(12)13/h2-7,17H,8-11H2,1H3,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyYZTVFAAOUNRETL-KRWDZBQOSA-N
MW445.86 g/mol
LogP2.35
Rot. Bonds6

About N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide

N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide (PubChem CID 110204140) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
PubChem CID110204140
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC NameN-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
SMILESCOc1ccc(N2C(=O)N[C@@H](CC(=O)NCc3cc(Cl)cc4c3OCOC4)C2=O)cc1
InChIInChI=1S/C21H20ClN3O6/c1-29-16-4-2-15(3-5-16)25-20(27)17(24-21(25)28)8-18(26)23-9-12-6-14(22)7-13-10-30-11-31-19(12)13/h2-7,17H,8-11H2,1H3,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyYZTVFAAOUNRETL-KRWDZBQOSA-N
XLogP2.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 91821591
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124849117
N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91823091
N-(3,3-diphenylpropyl)-2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91823488
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124861754
N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 125429621
N-(1,1-dioxothiolan-3-yl)-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 102564371
N-(2-imidazol-1-ylethyl)-2-[1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91823097
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124848736
2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 127254749
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 124877556

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide?
The IUPAC name of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide (CID 110204140) is N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide?
The canonical SMILES for N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide is COc1ccc(N2C(=O)N[C@@H](CC(=O)NCc3cc(Cl)cc4c3OCOC4)C2=O)cc1.
What is the InChIKey of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide?
The InChIKey is YZTVFAAOUNRETL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-29-16-4-2-15(3-5-16)25-20(27)17(24-21(25)28)8-18(26)23-9-12-6-14(22)7-13-10-30-11-31-19(12)13/h2-7,17H,8-11H2,1H3,(H,23,26)(H,24,28)/t17-/m0/s1.
What are the key properties of N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide?
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide has a molecular weight of 445.86 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4S)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide is sourced from PubChem (CID 110204140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).