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

C22H24N2O5 — CID 108533298

IUPACethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O5/c1-2-28-22(27)29-19-10-8-18(9-11-19)21(26)24-14-12-23(13-15-24)20(25)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
InChIKeyHIZGUMICEVVLBS-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.75
Rot. Bonds5

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

ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate (PubChem CID 108533298) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
PubChem CID108533298
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O5/c1-2-28-22(27)29-19-10-8-18(9-11-19)21(26)24-14-12-23(13-15-24)20(25)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3
InChIKeyHIZGUMICEVVLBS-UHFFFAOYSA-N
XLogP2.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929592
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929726

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate (CID 108533298) is ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate?
The InChIKey is HIZGUMICEVVLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-28-22(27)29-19-10-8-18(9-11-19)21(26)24-14-12-23(13-15-24)20(25)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3.
What are the key properties of ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate has a molecular weight of 396.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108533298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).