[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate

C18H22N2O4 — CID 108927552

IUPAC[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
SMILESC=C(C)C(=O)NC1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C18H22N2O4/c1-12(2)17(22)19-15-7-9-20(10-8-15)18(23)14-5-4-6-16(11-14)24-13(3)21/h4-6,11,15H,1,7-10H2,2-3H3,(H,19,22)
InChIKeyDPTZLSIWEYRDPJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.91
Rot. Bonds4

About [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate

[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927552) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927552
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate
SMILESC=C(C)C(=O)NC1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C18H22N2O4/c1-12(2)17(22)19-15-7-9-20(10-8-15)18(23)14-5-4-6-16(11-14)24-13(3)21/h4-6,11,15H,1,7-10H2,2-3H3,(H,19,22)
InChIKeyDPTZLSIWEYRDPJ-UHFFFAOYSA-N
XLogP1.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.91
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-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-[(3-methylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108555308
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
[3-[4-[(4-phenylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108549433
[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927562
[3-[4-[(4-propan-2-ylbenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108563357
[3-[4-[(2-iodobenzoyl)amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927398
[3-[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927578
[3-[4-(4-chlorobutanoylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108563337
[3-[[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamoyl]phenyl] acetate
CID 108548503
[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108556647
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate (CID 108927552) is [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate is C=C(C)C(=O)NC1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1.
What is the InChIKey of [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is DPTZLSIWEYRDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(2)17(22)19-15-7-9-20(10-8-15)18(23)14-5-4-6-16(11-14)24-13(3)21/h4-6,11,15H,1,7-10H2,2-3H3,(H,19,22).
What are the key properties of [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate?
[3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 330.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylprop-2-enoylamino)piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).