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

C22H21N3O6 — CID 99870911

IUPACN-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C22H21N3O6/c1-13(26)15-3-2-4-16(10-15)23-20(27)8-6-17-21(28)25(22(29)24-17)11-14-5-7-18-19(9-14)31-12-30-18/h2-5,7,9-10,17H,6,8,11-12H2,1H3,(H,23,27)(H,24,29)/t17-/m1/s1
InChIKeyDAOKPPQYDLGGGA-QGZVFWFLSA-N
MW423.43 g/mol
LogP2.46
Rot. Bonds7

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

N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide (PubChem CID 99870911) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
PubChem CID99870911
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC NameN-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCC(=O)c1cccc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C22H21N3O6/c1-13(26)15-3-2-4-16(10-15)23-20(27)8-6-17-21(28)25(22(29)24-17)11-14-5-7-18-19(9-14)31-12-30-18/h2-5,7,9-10,17H,6,8,11-12H2,1H3,(H,23,27)(H,24,29)/t17-/m1/s1
InChIKeyDAOKPPQYDLGGGA-QGZVFWFLSA-N
XLogP2.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.46
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

3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-hydroxyphenyl)propanamide
CID 51837544
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-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
CID 73257738
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-prop-2-enylpropanamide
CID 73257741
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 51829737
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)propanamide
CID 135639555
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyrrol-1-ylethyl)propanamide
CID 126418009
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 75488799
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-(furan-2-ylmethyl)propanamide
CID 51829953
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 51833849

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide (CID 99870911) is N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide is CC(=O)c1cccc(NC(=O)CC[C@H]2NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The InChIKey is DAOKPPQYDLGGGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13(26)15-3-2-4-16(10-15)23-20(27)8-6-17-21(28)25(22(29)24-17)11-14-5-7-18-19(9-14)31-12-30-18/h2-5,7,9-10,17H,6,8,11-12H2,1H3,(H,23,27)(H,24,29)/t17-/m1/s1.
What are the key properties of N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide has a molecular weight of 423.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanamide is sourced from PubChem (CID 99870911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).