[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate

C18H22N2O4 — CID 108926995

IUPAC[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)C=C2CCCC2)c1
InChIInChI=1S/C18H22N2O4/c1-13(21)24-16-8-4-7-15(12-16)18(23)20-10-9-19-17(22)11-14-5-2-3-6-14/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyHRKFQCVHPNGPJH-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.96
Rot. Bonds6

About [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate

[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108926995) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
PubChem CID108926995
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)C=C2CCCC2)c1
InChIInChI=1S/C18H22N2O4/c1-13(21)24-16-8-4-7-15(12-16)18(23)20-10-9-19-17(22)11-14-5-2-3-6-14/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyHRKFQCVHPNGPJH-UHFFFAOYSA-N
XLogP1.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927377
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915
[3-[2-[[2-(2-bromophenyl)acetyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926944
[3-[2-[3-(4-methylphenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108537502
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-[2-(3-phenoxypropanoylamino)ethylcarbamoyl]phenyl] acetate
CID 108537486

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate (CID 108926995) is [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)C=C2CCCC2)c1.
What is the InChIKey of [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is HRKFQCVHPNGPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(21)24-16-8-4-7-15(12-16)18(23)20-10-9-19-17(22)11-14-5-2-3-6-14/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 330.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108926995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).