3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione

C24H29N3O3 — CID 166211904

IUPAC3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
SMILESCc1ccccc1C1(C)NC(=O)N(CC2CN(Cc3ccccc3)CCCO2)C1=O
InChIInChI=1S/C24H29N3O3/c1-18-9-6-7-12-21(18)24(2)22(28)27(23(29)25-24)17-20-16-26(13-8-14-30-20)15-19-10-4-3-5-11-19/h3-7,9-12,20H,8,13-17H2,1-2H3,(H,25,29)
InChIKeySYNMLZDGOISPGL-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.05
Rot. Bonds5

About 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione

3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione (PubChem CID 166211904) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
PubChem CID166211904
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione
SMILESCc1ccccc1C1(C)NC(=O)N(CC2CN(Cc3ccccc3)CCCO2)C1=O
InChIInChI=1S/C24H29N3O3/c1-18-9-6-7-12-21(18)24(2)22(28)27(23(29)25-24)17-20-16-26(13-8-14-30-20)15-19-10-4-3-5-11-19/h3-7,9-12,20H,8,13-17H2,1-2H3,(H,25,29)
InChIKeySYNMLZDGOISPGL-UHFFFAOYSA-N
XLogP3.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione (CID 166211904) is 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione is Cc1ccccc1C1(C)NC(=O)N(CC2CN(Cc3ccccc3)CCCO2)C1=O.
What is the InChIKey of 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is SYNMLZDGOISPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-9-6-7-12-21(18)24(2)22(28)27(23(29)25-24)17-20-16-26(13-8-14-30-20)15-19-10-4-3-5-11-19/h3-7,9-12,20H,8,13-17H2,1-2H3,(H,25,29).
What are the key properties of 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione?
3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 407.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-methyl-5-(2-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 166211904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).