4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one

C18H18N4O2 — CID 168658165

IUPAC4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccccc2COc2ccccc2)C1
InChIInChI=1S/C18H18N4O2/c19-21-20-11-14-10-18(23)22(12-14)17-9-5-4-6-15(17)13-24-16-7-2-1-3-8-16/h1-9,14H,10-13H2
InChIKeyIRAQQVWTEHWCLZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.93
Rot. Bonds6

About 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one

4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one (PubChem CID 168658165) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one
PubChem CID168658165
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ccccc2COc2ccccc2)C1
InChIInChI=1S/C18H18N4O2/c19-21-20-11-14-10-18(23)22(12-14)17-9-5-4-6-15(17)13-24-16-7-2-1-3-8-16/h1-9,14H,10-13H2
InChIKeyIRAQQVWTEHWCLZ-UHFFFAOYSA-N
XLogP3.93
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 168656468
4-(azidomethyl)-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168658001
4-(azidomethyl)-1-[2-(2-fluoroethoxy)phenyl]pyrrolidin-2-one
CID 168658012
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146
4-(azidomethyl)-1-[2-(methylamino)phenyl]pyrrolidin-2-one
CID 168656259
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
4-(azidomethyl)-1-[2-(3-methoxyphenyl)phenyl]pyrrolidin-2-one
CID 168656497
4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-6-fluorobenzoic acid
CID 168658410

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one (CID 168658165) is 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ccccc2COc2ccccc2)C1.
What is the InChIKey of 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one?
The InChIKey is IRAQQVWTEHWCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-21-20-11-14-10-18(23)22(12-14)17-9-5-4-6-15(17)13-24-16-7-2-1-3-8-16/h1-9,14H,10-13H2.
What are the key properties of 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one?
4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one has a molecular weight of 322.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-[2-(phenoxymethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168658165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).