N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C13H17N3O2 — CID 81478476

IUPACN-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESNc1ccc(CCNC(=O)C2CNC(=O)C2)cc1
InChIInChI=1S/C13H17N3O2/c14-11-3-1-9(2-4-11)5-6-15-13(18)10-7-12(17)16-8-10/h1-4,10H,5-8,14H2,(H,15,18)(H,16,17)
InChIKeyIJEDSSYBRIGLBQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.06
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 81478476) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID81478476
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESNc1ccc(CCNC(=O)C2CNC(=O)C2)cc1
InChIInChI=1S/C13H17N3O2/c14-11-3-1-9(2-4-11)5-6-15-13(18)10-7-12(17)16-8-10/h1-4,10H,5-8,14H2,(H,15,18)(H,16,17)
InChIKeyIJEDSSYBRIGLBQ-UHFFFAOYSA-N
XLogP0.06
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 166062145
N-(2-aminoethyl)-5-oxopyrrolidine-3-carboxamide
CID 81459469
N-[2-(4-aminophenyl)ethyl]cyclohexanecarboxamide;hydrochloride
CID 119260663
N-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 81470239
(3R)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
CID 95286558
N-(3-aminopropyl)-5-oxopyrrolidine-3-carboxamide
CID 81469853
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 131946358
N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78981486
N-[2-(cyclopenten-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 103842213
(3R)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-6-oxopiperidine-3-carboxamide
CID 95160498
5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 78982237
N-[2-(4-aminophenyl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 81479001

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 81478476) is N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is Nc1ccc(CCNC(=O)C2CNC(=O)C2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IJEDSSYBRIGLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-11-3-1-9(2-4-11)5-6-15-13(18)10-7-12(17)16-8-10/h1-4,10H,5-8,14H2,(H,15,18)(H,16,17).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 81478476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).