propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate

C25H28N2O4 — CID 26199089

IUPACpropyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-2-18-31-25(30)21-9-11-22(12-10-21)26-24(29)20-14-16-27(17-15-20)23(28)13-8-19-6-4-3-5-7-19/h3-13,20H,2,14-18H2,1H3,(H,26,29)/b13-8+
InChIKeyRQJUSXKNXTXNPA-MDWZMJQESA-N
MW420.51 g/mol
LogP4.14
Rot. Bonds7

About propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate

propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 26199089) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID26199089
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namepropyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-2-18-31-25(30)21-9-11-22(12-10-21)26-24(29)20-14-16-27(17-15-20)23(28)13-8-19-6-4-3-5-7-19/h3-13,20H,2,14-18H2,1H3,(H,26,29)/b13-8+
InChIKeyRQJUSXKNXTXNPA-MDWZMJQESA-N
XLogP4.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-[(E)-3-phenylprop-2-enoyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 46522990
1-[(E)-3-phenylprop-2-enoyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 26500394
N-[6-(2-methoxyethoxy)-3-pyridinyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 43069850
N-[4-(methylsulfamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26715414
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
butyl 4-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 55884295
1-[(E)-3-phenylprop-2-enoyl]-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46693006
propyl 4-[[1-(3-fluorobenzoyl)piperidine-4-carbonyl]amino]benzoate
CID 17223615
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55802011
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
butyl 4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 31776506
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 9361387

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate (CID 26199089) is propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is RQJUSXKNXTXNPA-MDWZMJQESA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-18-31-25(30)21-9-11-22(12-10-21)26-24(29)20-14-16-27(17-15-20)23(28)13-8-19-6-4-3-5-7-19/h3-13,20H,2,14-18H2,1H3,(H,26,29)/b13-8+.
What are the key properties of propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate?
propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 420.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 26199089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).