[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate

C22H30N2O4 — CID 108927578

IUPAC[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)/C=C(\C)C(C)(C)C)CC2)c1
InChIInChI=1S/C22H30N2O4/c1-15(22(3,4)5)13-20(26)23-18-9-11-24(12-10-18)21(27)17-7-6-8-19(14-17)28-16(2)25/h6-8,13-14,18H,9-12H2,1-5H3,(H,23,26)/b15-13+
InChIKeyCLOSWHGZTQNZPZ-FYWRMAATSA-N
MW386.49 g/mol
LogP3.33
Rot. Bonds4

About [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927578) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927578
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)/C=C(\C)C(C)(C)C)CC2)c1
InChIInChI=1S/C22H30N2O4/c1-15(22(3,4)5)13-20(26)23-18-9-11-24(12-10-18)21(27)17-7-6-8-19(14-17)28-16(2)25/h6-8,13-14,18H,9-12H2,1-5H3,(H,23,26)/b15-13+
InChIKeyCLOSWHGZTQNZPZ-FYWRMAATSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.33
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-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927562
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108563337
[3-[4-[(4-propan-2-ylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108563357
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433
[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927398
[3-[[1-[(E)-3-cyclopropylbut-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108927579
[3-[4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carbonyl]phenyl] acetate
CID 108927434

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate (CID 108927578) is [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)/C=C(\C)C(C)(C)C)CC2)c1.
What is the InChIKey of [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is CLOSWHGZTQNZPZ-FYWRMAATSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-15(22(3,4)5)13-20(26)23-18-9-11-24(12-10-18)21(27)17-7-6-8-19(14-17)28-16(2)25/h6-8,13-14,18H,9-12H2,1-5H3,(H,23,26)/b15-13+.
What are the key properties of [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).