N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide

C21H21N3O5 — CID 99871295

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27)/t16-/m1/s1
InChIKeyRUVRECRTDPQBNE-MRXNPFEDSA-N
MW395.42 g/mol
LogP1.58
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide (PubChem CID 99871295) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
PubChem CID99871295
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27)/t16-/m1/s1
InChIKeyRUVRECRTDPQBNE-MRXNPFEDSA-N
XLogP1.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 29136185
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]acetamide
CID 29130639
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826
2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(2-hydroxyethyl)acetamide
CID 71826617
N-benzyl-2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 110210252
2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 99871045
2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
CID 110210277
N-benzyl-2-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91638714
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738
2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 39349369
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-(furan-2-ylmethyl)propanamide
CID 51829953

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide (CID 99871295) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide is O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide?
The InChIKey is RUVRECRTDPQBNE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-19(22-12-15-6-7-17-18(10-15)29-13-28-17)11-16-20(26)24(21(27)23-16)9-8-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H,22,25)(H,23,27)/t16-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide has a molecular weight of 395.42 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]acetamide is sourced from PubChem (CID 99871295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).