[4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate

C23H28ClN3O4 — CID 69123208

IUPAC[4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)c(OCCN2C(C)CN(C(=O)Nc3ccccc3)CC2C)c1
InChIInChI=1S/C23H28ClN3O4/c1-16-14-26(23(29)25-19-7-5-4-6-8-19)15-17(2)27(16)11-12-30-22-13-20(31-18(3)28)9-10-21(22)24/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyXMMMZMRSVFFIQT-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.27
Rot. Bonds6

About [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate

[4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate (PubChem CID 69123208) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate
PubChem CID69123208
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name[4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)c(OCCN2C(C)CN(C(=O)Nc3ccccc3)CC2C)c1
InChIInChI=1S/C23H28ClN3O4/c1-16-14-26(23(29)25-19-7-5-4-6-8-19)15-17(2)27(16)11-12-30-22-13-20(31-18(3)28)9-10-21(22)24/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,25,29)
InChIKeyXMMMZMRSVFFIQT-UHFFFAOYSA-N
XLogP4.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate 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-(2-methoxyethyl)-3,5-dimethyl-N-phenylpiperazine-1-carboxamide
CID 110290209
N-(3-chlorophenyl)-3,5-dimethyl-4-(2-phenylethyl)piperazine-1-carboxamide
CID 110658318
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
4-[2-(2-chlorophenoxy)ethyl]-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 35962342
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584
(2S,6R)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 42545481
4-[2-(4-methylphenoxy)ethyl]-N-phenylpiperazine-1-carboxamide
CID 110638151
(3R)-4-[2-[[5-(methoxycarbonylamino)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylic acid
CID 175519586
[3,5-dichloro-4-[(2-phenylhydrazinyl)methyl]phenyl] acetate
CID 169387072
(3R,4R)-N-(4-acetyl-3-chlorophenyl)-3-hydroxy-4-phenoxypyrrolidine-1-carboxamide
CID 166251013
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate?
The IUPAC name of [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate (CID 69123208) is [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate.
What is the SMILES notation for [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate?
The canonical SMILES for [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate is CC(=O)Oc1ccc(Cl)c(OCCN2C(C)CN(C(=O)Nc3ccccc3)CC2C)c1.
What is the InChIKey of [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate?
The InChIKey is XMMMZMRSVFFIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-16-14-26(23(29)25-19-7-5-4-6-8-19)15-17(2)27(16)11-12-30-22-13-20(31-18(3)28)9-10-21(22)24/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,25,29).
What are the key properties of [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate?
[4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate has a molecular weight of 445.95 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[2-[2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]ethoxy]phenyl] acetate is sourced from PubChem (CID 69123208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).