N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide

C22H25N3O5 — CID 75491960

IUPACN-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCOc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C22H25N3O5/c1-29-18-10-8-16(12-19(18)30-2)14-25-21(27)17(24-22(25)28)9-11-20(26)23-13-15-6-4-3-5-7-15/h3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyIEKKWPLAVCALBC-KRWDZBQOSA-N
MW411.46 g/mol
LogP2.22
Rot. Bonds9

About N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide

N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide (PubChem CID 75491960) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
PubChem CID75491960
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESCOc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C22H25N3O5/c1-29-18-10-8-16(12-19(18)30-2)14-25-21(27)17(24-22(25)28)9-11-20(26)23-13-15-6-4-3-5-7-15/h3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1
InChIKeyIEKKWPLAVCALBC-KRWDZBQOSA-N
XLogP2.22
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.22
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-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 110210455
3-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(oxan-4-ylmethyl)propanamide
CID 124906590
N-benzyl-2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 110210252
N-[(3-methoxyphenyl)methyl]-3-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 73258308
2-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 75492502
3-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1H-indol-4-yl)propanamide
CID 75531635
3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
CID 91639452
2-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 99871043
3-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 51829659
N-(5-acetamido-2-methoxyphenyl)-3-[(4S)-1-benzyl-2,5-dioxoimidazolidin-4-yl]propanamide
CID 91638918
3-[(4R)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 99870995
3-[(4R)-1-benzyl-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)propanamide
CID 51837195

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
The IUPAC name of N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide (CID 75491960) is N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
The canonical SMILES for N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide is COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCc3ccccc3)C2=O)cc1OC.
What is the InChIKey of N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
The InChIKey is IEKKWPLAVCALBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-29-18-10-8-16(12-19(18)30-2)14-25-21(27)17(24-22(25)28)9-11-20(26)23-13-15-6-4-3-5-7-15/h3-8,10,12,17H,9,11,13-14H2,1-2H3,(H,23,26)(H,24,28)/t17-/m0/s1.
What are the key properties of N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide?
N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide has a molecular weight of 411.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide is sourced from PubChem (CID 75491960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).