(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one

C16H22ClN3O3 — CID 125166515

IUPAC(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C16H22ClN3O3/c1-11-15(21)19(2)7-8-20(11)16(22)12-4-5-14(13(17)10-12)23-9-3-6-18/h4-5,10-11H,3,6-9,18H2,1-2H3/t11-/m1/s1
InChIKeyHQIXUBYHUBNJMV-LLVKDONJSA-N
MW339.82 g/mol
LogP1.37
Rot. Bonds5

About (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one

(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one (PubChem CID 125166515) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one
PubChem CID125166515
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(OCCCN)c(Cl)c1
InChIInChI=1S/C16H22ClN3O3/c1-11-15(21)19(2)7-8-20(11)16(22)12-4-5-14(13(17)10-12)23-9-3-6-18/h4-5,10-11H,3,6-9,18H2,1-2H3/t11-/m1/s1
InChIKeyHQIXUBYHUBNJMV-LLVKDONJSA-N
XLogP1.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2,4-dimethyl-3-oxopiperazine-1-carbonyl]benzenesulfonamide
CID 95198052
[4-(3-aminopropoxy)-3-chlorophenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125177872
N-[3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]acetamide
CID 110741190
[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
CID 159005336
(3S)-4-(3,4-dichlorobenzoyl)-1-(3,5-dimethoxyphenyl)-3-methylpiperazin-2-one
CID 93322542
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
4-[2-(2-fluorophenoxy)acetyl]-1,3-dimethylpiperazin-2-one
CID 110708288
(3R)-4-(3,4-dichlorobenzoyl)-1-(4-fluorophenyl)-3-methylpiperazin-2-one
CID 93322535
acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 154904797
(3R)-4-(3,4-dichlorobenzoyl)-3-methyl-1-(4-propan-2-ylphenyl)piperazin-2-one
CID 93322313
(3S)-4-(3,4-dichlorobenzoyl)-3-methyl-1-(2-methylphenyl)piperazin-2-one
CID 93322176

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one (CID 125166515) is (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one is C[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(OCCCN)c(Cl)c1.
What is the InChIKey of (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one?
The InChIKey is HQIXUBYHUBNJMV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-11-15(21)19(2)7-8-20(11)16(22)12-4-5-14(13(17)10-12)23-9-3-6-18/h4-5,10-11H,3,6-9,18H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one?
(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one has a molecular weight of 339.82 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 125166515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).