1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one

C13H17N5O — CID 168657197

IUPAC1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(CCNc2ccccc2)C1
InChIInChI=1S/C13H17N5O/c14-17-16-9-11-8-13(19)18(10-11)7-6-15-12-4-2-1-3-5-12/h1-5,11,15H,6-10H2
InChIKeyWXURYQYIEFZHIZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.26
Rot. Bonds6

About 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one

1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one (PubChem CID 168657197) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
PubChem CID168657197
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(CCNc2ccccc2)C1
InChIInChI=1S/C13H17N5O/c14-17-16-9-11-8-13(19)18(10-11)7-6-15-12-4-2-1-3-5-12/h1-5,11,15H,6-10H2
InChIKeyWXURYQYIEFZHIZ-UHFFFAOYSA-N
XLogP2.26
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168655733
4-(azidomethyl)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-2-one
CID 168657234
4-(azidomethyl)-1-(2,2-diphenylethyl)pyrrolidin-2-one
CID 168657119
4-(azidomethyl)-1-[2-(2-hydroxyphenyl)ethyl]pyrrolidin-2-one
CID 168657235
tert-butyl N-[2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]ethyl]carbamate
CID 168655854
4-(azidomethyl)-1-[2-(4-ethylphenyl)ethyl]pyrrolidin-2-one
CID 168656177
4-(azidomethyl)-1-[2-(1H-indol-2-yl)ethyl]pyrrolidin-2-one
CID 168657252
4-(azidomethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168657443
4-(azidomethyl)-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-2-one
CID 168656717
4-(azidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 168657130
4-(azidomethyl)-1-(3-methoxypropyl)pyrrolidin-2-one
CID 168656366
4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
CID 168504939

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one (CID 168657197) is 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(CCNc2ccccc2)C1.
What is the InChIKey of 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one?
The InChIKey is WXURYQYIEFZHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c14-17-16-9-11-8-13(19)18(10-11)7-6-15-12-4-2-1-3-5-12/h1-5,11,15H,6-10H2.
What are the key properties of 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one?
1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168657197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).