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

C22H24N2O5 — CID 108533352

IUPACethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C22H24N2O5/c1-3-28-22(27)29-18-10-8-17(9-11-18)20(25)23-12-14-24(15-13-23)21(26)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3
InChIKeyUEPNUVIIVITBSH-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.13
Rot. Bonds4

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

ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate (PubChem CID 108533352) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
PubChem CID108533352
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C22H24N2O5/c1-3-28-22(27)29-18-10-8-17(9-11-18)20(25)23-12-14-24(15-13-23)21(26)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3
InChIKeyUEPNUVIIVITBSH-UHFFFAOYSA-N
XLogP3.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.13
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

ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
[4-(2-methylbenzoyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 110802129
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-[3-(2-fluorophenyl)propanoyl]piperazine-1-carbonyl]phenyl] carbonate
CID 108929588
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
CID 58032917

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate (CID 108533352) is ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate?
The InChIKey is UEPNUVIIVITBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-28-22(27)29-18-10-8-17(9-11-18)20(25)23-12-14-24(15-13-23)21(26)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3.
What are the key properties of ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate has a molecular weight of 396.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).