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

C21H28N2O4 — CID 108927382

IUPAC[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC/C(C)=C/C(=O)NCC1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C21H28N2O4/c1-4-15(2)12-20(25)22-14-17-8-10-23(11-9-17)21(26)18-6-5-7-19(13-18)27-16(3)24/h5-7,12-13,17H,4,8-11,14H2,1-3H3,(H,22,25)/b15-12+
InChIKeyHIQWNKUUGZYHCS-NTCAYCPXSA-N
MW372.47 g/mol
LogP2.94
Rot. Bonds6

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

[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927382) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927382
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC/C(C)=C/C(=O)NCC1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C21H28N2O4/c1-4-15(2)12-20(25)22-14-17-8-10-23(11-9-17)21(26)18-6-5-7-19(13-18)27-16(3)24/h5-7,12-13,17H,4,8-11,14H2,1-3H3,(H,22,25)/b15-12+
InChIKeyHIQWNKUUGZYHCS-NTCAYCPXSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.94
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-(3-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927338
[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927328
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927030
[3-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927286
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
[3-[4-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927224
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927094
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242
[3-[4-[[3-(2-fluorophenyl)propanoylamino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927294
[3-[4-[[(E)-3-cyclopropylbut-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927580
[3-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927064

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate (CID 108927382) is [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is CC/C(C)=C/C(=O)NCC1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1.
What is the InChIKey of [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is HIQWNKUUGZYHCS-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-15(2)12-20(25)22-14-17-8-10-23(11-9-17)21(26)18-6-5-7-19(13-18)27-16(3)24/h5-7,12-13,17H,4,8-11,14H2,1-3H3,(H,22,25)/b15-12+.
What are the key properties of [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 372.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).