[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride

C22H28ClN3O4 — CID 108865707

IUPAC[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride
SMILESCCOC(=O)Oc1ccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-4-28-22(27)29-19-10-8-18(9-11-19)23-21(26)25-14-12-24(13-15-25)20-7-5-6-16(2)17(20)3;/h5-11H,4,12-15H2,1-3H3,(H,23,26);1H
InChIKeyXEVRXJRLIZJUEH-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.61
Rot. Bonds4

About [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride

[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride (PubChem CID 108865707) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride.

Molecular Properties

Compound Name[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride
PubChem CID108865707
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride
SMILESCCOC(=O)Oc1ccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIInChI=1S/C22H27N3O4.ClH/c1-4-28-22(27)29-19-10-8-18(9-11-19)23-21(26)25-14-12-24(13-15-25)20-7-5-6-16(2)17(20)3;/h5-11H,4,12-15H2,1-3H3,(H,23,26);1H
InChIKeyXEVRXJRLIZJUEH-UHFFFAOYSA-N
XLogP4.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylphenyl)-N-(4-pyrrol-1-ylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108886876
N-(4-methoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 30938006
4-(2,3-dimethylphenyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893074
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
4-(2,3-dimethylphenyl)-N-[(4-propylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108879621
diethyl 5-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31992939
4-(2,3-dimethylphenyl)-N-(2-methylpyrazol-3-yl)piperazine-1-carboxamide;hydrochloride
CID 108813826
4-(2,6-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3688554
4-(2,3-dimethylphenyl)-N-[(2-ethylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893447
4-(2,3-dimethylphenyl)-N-thiophen-2-ylpiperazine-1-carboxamide;hydrochloride
CID 108889235
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride?
The IUPAC name of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride (CID 108865707) is [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride.
What is the SMILES notation for [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride?
The canonical SMILES for [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride is CCOC(=O)Oc1ccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl.
What is the InChIKey of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride?
The InChIKey is XEVRXJRLIZJUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.ClH/c1-4-28-22(27)29-19-10-8-18(9-11-19)23-21(26)25-14-12-24(13-15-25)20-7-5-6-16(2)17(20)3;/h5-11H,4,12-15H2,1-3H3,(H,23,26);1H.
What are the key properties of [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride?
[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride is sourced from PubChem (CID 108865707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).