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

C22H25N3O5 — CID 108930107

IUPACethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-2-29-22(28)30-19-5-3-17(4-6-19)20(26)24-15-16-9-13-25(14-10-16)21(27)18-7-11-23-12-8-18/h3-8,11-12,16H,2,9-10,13-15H2,1H3,(H,24,26)
InChIKeyAMXXKDPDQXBWRS-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.90
Rot. Bonds6

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

ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108930107) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
PubChem CID108930107
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-2-29-22(28)30-19-5-3-17(4-6-19)20(26)24-15-16-9-13-25(14-10-16)21(27)18-7-11-23-12-8-18/h3-8,11-12,16H,2,9-10,13-15H2,1H3,(H,24,26)
InChIKeyAMXXKDPDQXBWRS-UHFFFAOYSA-N
XLogP2.90
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
ethyl [4-[4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930118
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
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
[4-[4-[[(2-cyclohexylacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930208
ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930249
4-fluoro-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]benzamide
CID 121108538
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265
ethyl [4-[4-[[3-(4-methylphenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930096

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate (CID 108930107) is ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is AMXXKDPDQXBWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-2-29-22(28)30-19-5-3-17(4-6-19)20(26)24-15-16-9-13-25(14-10-16)21(27)18-7-11-23-12-8-18/h3-8,11-12,16H,2,9-10,13-15H2,1H3,(H,24,26).
What are the key properties of ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 411.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).