[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate

C23H25ClN2O5 — CID 108929937

IUPAC[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H25ClN2O5/c1-2-30-23(29)31-20-9-5-17(6-10-20)21(27)25-15-16-11-13-26(14-12-16)22(28)18-3-7-19(24)8-4-18/h3-10,16H,2,11-15H2,1H3,(H,25,27)
InChIKeyYIJHPFFDQTZYLK-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.16
Rot. Bonds6

About [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate

[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108929937) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108929937
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H25ClN2O5/c1-2-30-23(29)31-20-9-5-17(6-10-20)21(27)25-15-16-11-13-26(14-12-16)22(28)18-3-7-19(24)8-4-18/h3-10,16H,2,11-15H2,1H3,(H,25,27)
InChIKeyYIJHPFFDQTZYLK-UHFFFAOYSA-N
XLogP4.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930237
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913
ethyl [4-[[1-(3-methoxypropanoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930091
ethyl [4-[4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930118
ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930249
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
[4-[4-[[3-(3-chlorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930194
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate (CID 108929937) is [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is YIJHPFFDQTZYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-2-30-23(29)31-20-9-5-17(6-10-20)21(27)25-15-16-11-13-26(14-12-16)22(28)18-3-7-19(24)8-4-18/h3-10,16H,2,11-15H2,1H3,(H,25,27).
What are the key properties of [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate?
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 444.92 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).