4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one

C14H25ClN2O — CID 168507094

IUPAC4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
SMILESCCCN1CCC(CN2CC(CCl)CC2=O)CC1
InChIInChI=1S/C14H25ClN2O/c1-2-5-16-6-3-12(4-7-16)10-17-11-13(9-15)8-14(17)18/h12-13H,2-11H2,1H3
InChIKeyMQTPTCSJAQNGFT-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.20
Rot. Bonds5

About 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one

4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one (PubChem CID 168507094) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
PubChem CID168507094
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
SMILESCCCN1CCC(CN2CC(CCl)CC2=O)CC1
InChIInChI=1S/C14H25ClN2O/c1-2-5-16-6-3-12(4-7-16)10-17-11-13(9-15)8-14(17)18/h12-13H,2-11H2,1H3
InChIKeyMQTPTCSJAQNGFT-UHFFFAOYSA-N
XLogP2.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
5-oxo-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 168690563
4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 168506657
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
methyl 5-oxo-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-3-carboxylate
CID 168693086
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 168688520
[1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676383
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168506469

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one (CID 168507094) is 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one is CCCN1CCC(CN2CC(CCl)CC2=O)CC1.
What is the InChIKey of 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is MQTPTCSJAQNGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O/c1-2-5-16-6-3-12(4-7-16)10-17-11-13(9-15)8-14(17)18/h12-13H,2-11H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 272.82 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168507094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).