1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione

C18H23Cl2N3O2 — CID 45281024

IUPAC1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESO=C1NCCN(CC2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIInChI=1S/C18H23Cl2N3O2/c19-15-2-1-13(11-16(15)20)3-7-22-8-4-14(5-9-22)12-23-10-6-21-17(24)18(23)25/h1-2,11,14H,3-10,12H2,(H,21,24)
InChIKeyMDCLAJNTQAARQP-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.21
Rot. Bonds5

About 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione

1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione (PubChem CID 45281024) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
PubChem CID45281024
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
SMILESO=C1NCCN(CC2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIInChI=1S/C18H23Cl2N3O2/c19-15-2-1-13(11-16(15)20)3-7-22-8-4-14(5-9-22)12-23-10-6-21-17(24)18(23)25/h1-2,11,14H,3-10,12H2,(H,21,24)
InChIKeyMDCLAJNTQAARQP-UHFFFAOYSA-N
XLogP2.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-Dichloro-phenyl)-1-(2-piperidin-1-ylmethyl-piperidin-1-yl)-ethanone
CID 14810957
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 24758173
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-3-methylbutanamide
CID 24758743
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
CID 24759740
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-acetamide
CID 44399552
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide
CID 90315197
2-(3,4-Dichloro-phenyl)-1-[2-(4-methylene-piperidin-1-ylmethyl)-piperidin-1-yl]-ethanone
CID 15123226
(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
CID 44533705
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 44533710
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
CID 44533716
(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide
CID 44533721
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44534198

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione (CID 45281024) is 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione is O=C1NCCN(CC2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)C1=O.
What is the InChIKey of 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
The InChIKey is MDCLAJNTQAARQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c19-15-2-1-13(11-16(15)20)3-7-22-8-4-14(5-9-22)12-23-10-6-21-17(24)18(23)25/h1-2,11,14H,3-10,12H2,(H,21,24).
What are the key properties of 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione?
1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione has a molecular weight of 384.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 45281024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).