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

C22H23N3O6 — CID 135639555

IUPAC3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
SMILESO=C(CCC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC(CO)c1ccccc1
InChIInChI=1S/C22H23N3O6/c26-12-17(15-4-2-1-3-5-15)23-20(27)9-7-16-21(28)25(22(29)24-16)11-14-6-8-18-19(10-14)31-13-30-18/h1-6,8,10,16-17,26H,7,9,11-13H2,(H,23,27)(H,24,29)
InChIKeyBVHZVEHOLMDNHG-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.47
Rot. Bonds8

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

3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide (PubChem CID 135639555) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
PubChem CID135639555
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
SMILESO=C(CCC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC(CO)c1ccccc1
InChIInChI=1S/C22H23N3O6/c26-12-17(15-4-2-1-3-5-15)23-20(27)9-7-16-21(28)25(22(29)24-16)11-14-6-8-18-19(10-14)31-13-30-18/h1-6,8,10,16-17,26H,7,9,11-13H2,(H,23,27)(H,24,29)
InChIKeyBVHZVEHOLMDNHG-UHFFFAOYSA-N
XLogP1.47
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.47
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
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-phenylpropanamide
CID 51842365
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 51836404
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-hydroxyphenyl)propanamide
CID 51837544
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-prop-2-enylpropanamide
CID 73257741
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
CID 29130639
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
CID 126418009
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 51829953
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738
N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 99870911

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide (CID 135639555) is 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide is O=C(CCC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC(CO)c1ccccc1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide?
The InChIKey is BVHZVEHOLMDNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c26-12-17(15-4-2-1-3-5-15)23-20(27)9-7-16-21(28)25(22(29)24-16)11-14-6-8-18-19(10-14)31-13-30-18/h1-6,8,10,16-17,26H,7,9,11-13H2,(H,23,27)(H,24,29).
What are the key properties of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide?
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide has a molecular weight of 425.44 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide is sourced from PubChem (CID 135639555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).