1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione

C22H23N3O4 — CID 9281729

IUPAC1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(CN(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)C2CC2)cc1
InChIInChI=1S/C22H23N3O4/c1-29-19-11-7-17(8-12-19)13-23(18-9-10-18)15-25-21(27)20(26)24(22(25)28)14-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-15H2,1H3
InChIKeyXPHBOEVJKJIQNZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.61
Rot. Bonds8

About 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione

1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione (PubChem CID 9281729) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
PubChem CID9281729
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(CN(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)C2CC2)cc1
InChIInChI=1S/C22H23N3O4/c1-29-19-11-7-17(8-12-19)13-23(18-9-10-18)15-25-21(27)20(26)24(22(25)28)14-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-15H2,1H3
InChIKeyXPHBOEVJKJIQNZ-UHFFFAOYSA-N
XLogP2.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281596
2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
CID 18088542
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
(5R)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9281583
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
CID 9281547
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
1-benzyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]pyrazole-4-sulfonamide
CID 86870369
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione (CID 9281729) is 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione is COc1ccc(CN(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)C2CC2)cc1.
What is the InChIKey of 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
The InChIKey is XPHBOEVJKJIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-29-19-11-7-17(8-12-19)13-23(18-9-10-18)15-25-21(27)20(26)24(22(25)28)14-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-15H2,1H3.
What are the key properties of 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione?
1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione has a molecular weight of 393.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9281729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).