2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide

C21H21N3O6 — CID 29130639

IUPAC2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
SMILESO=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C21H21N3O6/c25-16(14-4-2-1-3-5-14)10-22-19(26)9-15-20(27)24(21(28)23-15)11-13-6-7-17-18(8-13)30-12-29-17/h1-8,15-16,25H,9-12H2,(H,22,26)(H,23,28)/t15-,16+/m0/s1
InChIKeyVQIWUPZABAOUIJ-JKSUJKDBSA-N
MW411.41 g/mol
LogP1.08
Rot. Bonds7

About 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide

2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide (PubChem CID 29130639) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
PubChem CID29130639
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
SMILESO=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C21H21N3O6/c25-16(14-4-2-1-3-5-14)10-22-19(26)9-15-20(27)24(21(28)23-15)11-13-6-7-17-18(8-13)30-12-29-17/h1-8,15-16,25H,9-12H2,(H,22,26)(H,23,28)/t15-,16+/m0/s1
InChIKeyVQIWUPZABAOUIJ-JKSUJKDBSA-N
XLogP1.08
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
CID 110210277
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 29136185
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
CID 99871295
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
CID 135639555
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 39349369
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 124862048
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 39034834
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylpropanamide
CID 51842365
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 51829857
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 124864584
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 51829953

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide?
The IUPAC name of 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide (CID 29130639) is 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide.
What is the SMILES notation for 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide?
The canonical SMILES for 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide is O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H](O)c1ccccc1.
What is the InChIKey of 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide?
The InChIKey is VQIWUPZABAOUIJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-16(14-4-2-1-3-5-14)10-22-19(26)9-15-20(27)24(21(28)23-15)11-13-6-7-17-18(8-13)30-12-29-17/h1-8,15-16,25H,9-12H2,(H,22,26)(H,23,28)/t15-,16+/m0/s1.
What are the key properties of 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide?
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide is sourced from PubChem (CID 29130639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).