1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C13H17N3O2 — CID 168696359

IUPAC1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCNCc1cccc(N2CC(C(N)=O)CC2=O)c1
InChIInChI=1S/C13H17N3O2/c1-15-7-9-3-2-4-11(5-9)16-8-10(13(14)18)6-12(16)17/h2-5,10,15H,6-8H2,1H3,(H2,14,18)
InChIKeyXCZJUYBOXXIOKT-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.24
Rot. Bonds4

About 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 168696359) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID168696359
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCNCc1cccc(N2CC(C(N)=O)CC2=O)c1
InChIInChI=1S/C13H17N3O2/c1-15-7-9-3-2-4-11(5-9)16-8-10(13(14)18)6-12(16)17/h2-5,10,15H,6-8H2,1H3,(H2,14,18)
InChIKeyXCZJUYBOXXIOKT-UHFFFAOYSA-N
XLogP0.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
(3R)-1-(3-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076150
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
1-[3-(1,3-dioxolan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698374
5-oxo-1-(3-thiophen-3-ylphenyl)pyrrolidine-3-carboxamide
CID 168698348
(3R)-5-oxo-1-[3-(pentanoylamino)phenyl]pyrrolidine-3-carboxamide
CID 94076368
1-[4-[(4-aminophenyl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698337
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698266
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50874085

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 168696359) is 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is CNCc1cccc(N2CC(C(N)=O)CC2=O)c1.
What is the InChIKey of 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XCZJUYBOXXIOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15-7-9-3-2-4-11(5-9)16-8-10(13(14)18)6-12(16)17/h2-5,10,15H,6-8H2,1H3,(H2,14,18).
What are the key properties of 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168696359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).