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

C23H30N2O4 — CID 108927562

IUPAC[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)/C=C/C3CCCCC3)CC2)c1
InChIInChI=1S/C23H30N2O4/c1-17(26)29-21-9-5-8-19(16-21)23(28)25-14-12-20(13-15-25)24-22(27)11-10-18-6-3-2-4-7-18/h5,8-11,16,18,20H,2-4,6-7,12-15H2,1H3,(H,24,27)/b11-10+
InChIKeyYDZKMXKMOSLZQJ-ZHACJKMWSA-N
MW398.50 g/mol
LogP3.47
Rot. Bonds5

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

[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927562) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927562
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)/C=C/C3CCCCC3)CC2)c1
InChIInChI=1S/C23H30N2O4/c1-17(26)29-21-9-5-8-19(16-21)23(28)25-14-12-20(13-15-25)24-22(27)11-10-18-6-3-2-4-7-18/h5,8-11,16,18,20H,2-4,6-7,12-15H2,1H3,(H,24,27)/b11-10+
InChIKeyYDZKMXKMOSLZQJ-ZHACJKMWSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.47
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-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927552
[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927578
(E)-3-cyclohexyl-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]prop-2-enamide
CID 108935727
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-[(4-propan-2-ylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108563357
[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108563337
[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-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate (CID 108927562) is [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(NC(=O)/C=C/C3CCCCC3)CC2)c1.
What is the InChIKey of [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is YDZKMXKMOSLZQJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-17(26)29-21-9-5-8-19(16-21)23(28)25-14-12-20(13-15-25)24-22(27)11-10-18-6-3-2-4-7-18/h5,8-11,16,18,20H,2-4,6-7,12-15H2,1H3,(H,24,27)/b11-10+.
What are the key properties of [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 398.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).