ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate

C24H28N2O6 — CID 108533307

IUPACethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O6/c1-2-30-24(29)32-21-12-10-19(11-13-21)23(28)26-16-14-25(15-17-26)22(27)9-6-18-31-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-18H2,1H3
InChIKeyHBEWDSASDDUWQN-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.37
Rot. Bonds8

About ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate (PubChem CID 108533307) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
PubChem CID108533307
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Nameethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C24H28N2O6/c1-2-30-24(29)32-21-12-10-19(11-13-21)23(28)26-16-14-25(15-17-26)22(27)9-6-18-31-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-18H2,1H3
InChIKeyHBEWDSASDDUWQN-UHFFFAOYSA-N
XLogP3.37
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.37
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

[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929561
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
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110814012

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate (CID 108533307) is ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate?
The InChIKey is HBEWDSASDDUWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-2-30-24(29)32-21-12-10-19(11-13-21)23(28)26-16-14-25(15-17-26)22(27)9-6-18-31-20-7-4-3-5-8-20/h3-5,7-8,10-13H,2,6,9,14-18H2,1H3.
What are the key properties of ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate has a molecular weight of 440.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108533307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).