4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione

C15H20ClN3O2 — CID 66085889

IUPAC4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione
SMILESCCCNC(C)c1ccc(N2CC(=O)NC(=O)C2)cc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-3-6-17-10(2)12-5-4-11(7-13(12)16)19-8-14(20)18-15(21)9-19/h4-5,7,10,17H,3,6,8-9H2,1-2H3,(H,18,20,21)
InChIKeyGLVIHOIABTZGBJ-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.86
Rot. Bonds5

About 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione

4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione (PubChem CID 66085889) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione
PubChem CID66085889
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione
SMILESCCCNC(C)c1ccc(N2CC(=O)NC(=O)C2)cc1Cl
InChIInChI=1S/C15H20ClN3O2/c1-3-6-17-10(2)12-5-4-11(7-13(12)16)19-8-14(20)18-15(21)9-19/h4-5,7,10,17H,3,6,8-9H2,1-2H3,(H,18,20,21)
InChIKeyGLVIHOIABTZGBJ-UHFFFAOYSA-N
XLogP1.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-[3-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
CID 115965439
4-[3-chloro-4-[1-(methylamino)ethyl]phenyl]-1,4-diazepan-2-one
CID 65361647
1-[2-chloro-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959054
4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione
CID 79603399
4-[3,5-dichloro-6-(propylamino)-2-pyridinyl]piperazine-2,6-dione
CID 102758853
N-[1-[2-chloro-4-(3,5-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82771991
5-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-[1-(propylamino)ethyl]phenol
CID 106314690
1-[2-chloro-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]-N-methylethanamine
CID 102744251
4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione
CID 66061005
N-[1-(2-chloro-4-pentylsulfanylphenyl)ethyl]propan-1-amine
CID 107750604
4-[6-[1-(methylamino)ethyl]-3-pyridinyl]piperazine-2,6-dione
CID 83127640
2-[1-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798135

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione (CID 66085889) is 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione is CCCNC(C)c1ccc(N2CC(=O)NC(=O)C2)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione?
The InChIKey is GLVIHOIABTZGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-3-6-17-10(2)12-5-4-11(7-13(12)16)19-8-14(20)18-15(21)9-19/h4-5,7,10,17H,3,6,8-9H2,1-2H3,(H,18,20,21).
What are the key properties of 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione?
4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione has a molecular weight of 309.80 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-(propylamino)ethyl]phenyl]piperazine-2,6-dione is sourced from PubChem (CID 66085889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).