4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one

C12H16ClN3O — CID 168508263

IUPAC4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CCNc1ccccn1
InChIInChI=1S/C12H16ClN3O/c13-8-10-7-12(17)16(9-10)6-5-15-11-3-1-2-4-14-11/h1-4,10H,5-9H2,(H,14,15)
InChIKeyIHXWPLUGCMYWHJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.58
Rot. Bonds5

About 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one (PubChem CID 168508263) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
PubChem CID168508263
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1CCNc1ccccn1
InChIInChI=1S/C12H16ClN3O/c13-8-10-7-12(17)16(9-10)6-5-15-11-3-1-2-4-14-11/h1-4,10H,5-9H2,(H,14,15)
InChIKeyIHXWPLUGCMYWHJ-UHFFFAOYSA-N
XLogP1.58
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670940
4-ethynyl-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one
CID 168501619
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
4-(chloromethyl)-1-(2-quinolin-6-ylethyl)pyrrolidin-2-one
CID 168508323
4-(bromomethyl)-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-2-one
CID 168504939
N-(3-chloropropyl)pyridin-2-amine
CID 22118637
[5-oxo-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673732
N-(4-chlorobutyl)pyridin-2-amine
CID 106845032
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
CID 168508201
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
1-(2-anilinoethyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657197

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one (CID 168508263) is 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one is O=C1CC(CCl)CN1CCNc1ccccn1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one?
The InChIKey is IHXWPLUGCMYWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-8-10-7-12(17)16(9-10)6-5-15-11-3-1-2-4-14-11/h1-4,10H,5-9H2,(H,14,15).
What are the key properties of 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(pyridin-2-ylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168508263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).