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

C20H21N3O5 — CID 108533354

IUPACethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C20H21N3O5/c1-2-27-20(26)28-16-8-6-15(7-9-16)18(24)22-11-13-23(14-12-22)19(25)17-5-3-4-10-21-17/h3-10H,2,11-14H2,1H3
InChIKeyZOIQQEMXQBGULV-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.22
Rot. Bonds4

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

ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate (PubChem CID 108533354) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
PubChem CID108533354
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Nameethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C20H21N3O5/c1-2-27-20(26)28-16-8-6-15(7-9-16)18(24)22-11-13-23(14-12-22)19(25)17-5-3-4-10-21-17/h3-10H,2,11-14H2,1H3
InChIKeyZOIQQEMXQBGULV-UHFFFAOYSA-N
XLogP2.22
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 38786072
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929563
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

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate (CID 108533354) is ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate?
The InChIKey is ZOIQQEMXQBGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-27-20(26)28-16-8-6-15(7-9-16)18(24)22-11-13-23(14-12-22)19(25)17-5-3-4-10-21-17/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate has a molecular weight of 383.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108533354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).