[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate

C22H30N2O4 — CID 108927383

IUPAC[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)/C=C(\C)C(C)C)CC2)c1
InChIInChI=1S/C22H30N2O4/c1-15(2)16(3)12-21(26)24-10-8-18(9-11-24)14-23-22(27)19-6-5-7-20(13-19)28-17(4)25/h5-7,12-13,15,18H,8-11,14H2,1-4H3,(H,23,27)/b16-12+
InChIKeyIZFMTFBPLWXGOT-FOWTUZBSSA-N
MW386.49 g/mol
LogP3.18
Rot. Bonds6

About [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate

[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 108927383) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
PubChem CID108927383
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)/C=C(\C)C(C)C)CC2)c1
InChIInChI=1S/C22H30N2O4/c1-15(2)16(3)12-21(26)24-10-8-18(9-11-24)14-23-22(27)19-6-5-7-20(13-19)28-17(4)25/h5-7,12-13,15,18H,8-11,14H2,1-4H3,(H,23,27)/b16-12+
InChIKeyIZFMTFBPLWXGOT-FOWTUZBSSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.18
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-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927377
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927107
[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
[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927074
[3-[[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927073
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-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927382

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate (CID 108927383) is [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCC2CCN(C(=O)/C=C(\C)C(C)C)CC2)c1.
What is the InChIKey of [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is IZFMTFBPLWXGOT-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-15(2)16(3)12-21(26)24-10-8-18(9-11-24)14-23-22(27)19-6-5-7-20(13-19)28-17(4)25/h5-7,12-13,15,18H,8-11,14H2,1-4H3,(H,23,27)/b16-12+.
What are the key properties of [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate?
[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108927383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).