4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C16H23ClN2O2 — CID 168506648

IUPAC4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(CN2CC(CCl)CC2=O)N(C)C)cc1
InChIInChI=1S/C16H23ClN2O2/c1-18(2)15(13-4-6-14(21-3)7-5-13)11-19-10-12(9-17)8-16(19)20/h4-7,12,15H,8-11H2,1-3H3
InChIKeyGHKRLAHBZJDJQD-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.39
Rot. Bonds6

About 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 168506648) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID168506648
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc(C(CN2CC(CCl)CC2=O)N(C)C)cc1
InChIInChI=1S/C16H23ClN2O2/c1-18(2)15(13-4-6-14(21-3)7-5-13)11-19-10-12(9-17)8-16(19)20/h4-7,12,15H,8-11H2,1-3H3
InChIKeyGHKRLAHBZJDJQD-UHFFFAOYSA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716563
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
CID 168506535
4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
CID 168506792
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
(8aR)-2-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 100676557
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(chloromethyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168507488
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
N-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzamide
CID 40898594
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 168506648) is 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc(C(CN2CC(CCl)CC2=O)N(C)C)cc1.
What is the InChIKey of 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is GHKRLAHBZJDJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-18(2)15(13-4-6-14(21-3)7-5-13)11-19-10-12(9-17)8-16(19)20/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 310.83 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168506648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).