[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate

C24H27ClN2O6 — CID 108929561

IUPAC[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H27ClN2O6/c1-2-31-24(30)33-19-11-9-18(10-12-19)23(29)27-15-13-26(14-16-27)22(28)8-5-17-32-21-7-4-3-6-20(21)25/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3
InChIKeyVXRDRKHHQQKWDF-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.02
Rot. Bonds8

About [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929561) has the molecular formula C24H27ClN2O6 and a molecular weight of 474.94 g/mol. Its IUPAC name is [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929561
Molecular FormulaC24H27ClN2O6
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC Name[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C24H27ClN2O6/c1-2-31-24(30)33-19-11-9-18(10-12-19)23(29)27-15-13-26(14-16-27)22(28)8-5-17-32-21-7-4-3-6-20(21)25/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3
InChIKeyVXRDRKHHQQKWDF-UHFFFAOYSA-N
XLogP4.02
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 108536264
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate (CID 108929561) is [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)cc1.
What is the InChIKey of [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is VXRDRKHHQQKWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6/c1-2-31-24(30)33-19-11-9-18(10-12-19)23(29)27-15-13-26(14-16-27)22(28)8-5-17-32-21-7-4-3-6-20(21)25/h3-4,6-7,9-12H,2,5,8,13-17H2,1H3.
What are the key properties of [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 474.94 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).