[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C21H28N2O4 — CID 55424115

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H28N2O4/c1-3-13-22-20(25)16(2)27-21(26)18-11-14-23(15-12-18)19(24)10-9-17-7-5-4-6-8-17/h4-10,16,18H,3,11-15H2,1-2H3,(H,22,25)/b10-9+
InChIKeyZMIRUZRJGHZMPU-MDZDMXLPSA-N
MW372.47 g/mol
LogP2.40
Rot. Bonds7

About [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 55424115) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID55424115
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H28N2O4/c1-3-13-22-20(25)16(2)27-21(26)18-11-14-23(15-12-18)19(24)10-9-17-7-5-4-6-8-17/h4-10,16,18H,3,11-15H2,1-2H3,(H,22,25)/b10-9+
InChIKeyZMIRUZRJGHZMPU-MDZDMXLPSA-N
XLogP2.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792726
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792704
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
N'-[2-(4-ethoxyphenoxy)propanoyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbohydrazide
CID 43006813
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-benzyl-1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 26456578
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 76859310
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55401757
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31653002

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 55424115) is [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is CCCNC(=O)C(C)OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is ZMIRUZRJGHZMPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-13-22-20(25)16(2)27-21(26)18-11-14-23(15-12-18)19(24)10-9-17-7-5-4-6-8-17/h4-10,16,18H,3,11-15H2,1-2H3,(H,22,25)/b10-9+.
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).