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

C21H20ClN3O5 — CID 73257738

IUPAC3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
SMILESO=C(CCC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O5/c22-15-3-1-2-13(8-15)10-23-19(26)7-5-16-20(27)25(21(28)24-16)11-14-4-6-17-18(9-14)30-12-29-17/h1-4,6,8-9,16H,5,7,10-12H2,(H,23,26)(H,24,28)
InChIKeyLIYZPTHLALPOCS-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.59
Rot. Bonds7

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

3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide (PubChem CID 73257738) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
PubChem CID73257738
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide
SMILESO=C(CCC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1cccc(Cl)c1
InChIInChI=1S/C21H20ClN3O5/c22-15-3-1-2-13(8-15)10-23-19(26)7-5-16-20(27)25(21(28)24-16)11-14-4-6-17-18(9-14)30-12-29-17/h1-4,6,8-9,16H,5,7,10-12H2,(H,23,26)(H,24,28)
InChIKeyLIYZPTHLALPOCS-UHFFFAOYSA-N
XLogP2.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.59
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

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
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-prop-2-enylpropanamide
CID 73257741
3-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(5-chloro-1H-indol-3-yl)ethyl]propanamide
CID 29134314
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-phenylpropanamide
CID 51842365
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-[2-(1H-indol-3-yl)ethyl]propanamide
CID 51833583
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514
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-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 75488799

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide (CID 73257738) is 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide is O=C(CCC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NCc1cccc(Cl)c1.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
The InChIKey is LIYZPTHLALPOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c22-15-3-1-2-13(8-15)10-23-19(26)7-5-16-20(27)25(21(28)24-16)11-14-4-6-17-18(9-14)30-12-29-17/h1-4,6,8-9,16H,5,7,10-12H2,(H,23,26)(H,24,28).
What are the key properties of 3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide?
3-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(3-chlorophenyl)methyl]propanamide has a molecular weight of 429.86 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(3-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 73257738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).