[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

C22H28N2O5 — CID 108930532

IUPAC[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)C=C3CCCC3)CC2)cc1
InChIInChI=1S/C22H28N2O5/c1-2-28-22(27)29-19-9-7-17(8-10-19)21(26)23-18-11-13-24(14-12-18)20(25)15-16-5-3-4-6-16/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,26)
InChIKeyMHBKSSIHMLVSAA-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.44
Rot. Bonds5

About [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930532) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930532
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)C=C3CCCC3)CC2)cc1
InChIInChI=1S/C22H28N2O5/c1-2-28-22(27)29-19-9-7-17(8-10-19)21(26)23-18-11-13-24(14-12-18)20(25)15-16-5-3-4-6-16/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,26)
InChIKeyMHBKSSIHMLVSAA-UHFFFAOYSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
[4-[4-[(2-cyclohexylideneacetyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930527
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
ethyl [4-[[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930466
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
[4-[[1-(2,5-dichlorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930386
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (CID 108930532) is [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)C=C3CCCC3)CC2)cc1.
What is the InChIKey of [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is MHBKSSIHMLVSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-2-28-22(27)29-19-9-7-17(8-10-19)21(26)23-18-11-13-24(14-12-18)20(25)15-16-5-3-4-6-16/h7-10,15,18H,2-6,11-14H2,1H3,(H,23,26).
What are the key properties of [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 400.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).