3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione

C16H20ClN3O2 — CID 580799

IUPAC3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
InChIKeyKGTOAJXPISVBAD-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.21
Rot. Bonds3

About 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione

3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 580799) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID580799
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIInChI=1S/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3
InChIKeyKGTOAJXPISVBAD-UHFFFAOYSA-N
XLogP1.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Mjn110
CID 71722059
Uamc00039
CID 11232124
2-(S)-Amino-4-(2-chloro-benzylamino)-1-piperidin-1-yl-butan-1-one
CID 11232123
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
3-(4-Benzylpiperazin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2853692
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(2-methyl-piperidin-1-yl)-butan-1-one
CID 11359214
1-[(4-Chlorophenyl)methyl]-7-cyclohexyl-1,7-diazaspiro[4.4]nonan-6-one
CID 24758866
1-[(4-Chlorophenyl)methyl]-7-(oxan-4-yl)-1,7-diazaspiro[4.4]nonan-6-one
CID 24759744

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione (CID 580799) is 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is KGTOAJXPISVBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-18-15(21)10-14(16(18)22)20-8-6-19(7-9-20)11-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione?
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 321.81 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 580799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).