[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate

C22H28N2O4 — CID 108927377

IUPAC[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)C=C3CCCC3)CC2)c1
InChIInChI=1S/C22H28N2O4/c1-16(25)28-20-8-4-7-19(14-20)22(27)23-15-18-9-11-24(12-10-18)21(26)13-17-5-2-3-6-17/h4,7-8,13-14,18H,2-3,5-6,9-12,15H2,1H3,(H,23,27)
InChIKeyLPQFMDMWEUOCKW-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.08
Rot. Bonds5

About [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate

[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 108927377) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
PubChem CID108927377
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)C=C3CCCC3)CC2)c1
InChIInChI=1S/C22H28N2O4/c1-16(25)28-20-8-4-7-19(14-20)22(27)23-15-18-9-11-24(12-10-18)21(26)13-17-5-2-3-6-17/h4,7-8,13-14,18H,2-3,5-6,9-12,15H2,1H3,(H,23,27)
InChIKeyLPQFMDMWEUOCKW-UHFFFAOYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927383
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926995
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927015
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242
[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927299
[3-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927286
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927030

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate (CID 108927377) is [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)C=C3CCCC3)CC2)c1.
What is the InChIKey of [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is LPQFMDMWEUOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16(25)28-20-8-4-7-19(14-20)22(27)23-15-18-9-11-24(12-10-18)21(26)13-17-5-2-3-6-17/h4,7-8,13-14,18H,2-3,5-6,9-12,15H2,1H3,(H,23,27).
What are the key properties of [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
[3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 384.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108927377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).