propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate

C20H28N2O3 — CID 71858738

IUPACpropan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate
SMILESCc1ccc(C=CCC(=O)NC2CCN(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-15(2)25-20(24)22-13-11-18(12-14-22)21-19(23)6-4-5-17-9-7-16(3)8-10-17/h4-5,7-10,15,18H,6,11-14H2,1-3H3,(H,21,23)
InChIKeyVYXKZOWGLKNMCA-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.52
Rot. Bonds5

About propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate

propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate (PubChem CID 71858738) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate
PubChem CID71858738
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namepropan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate
SMILESCc1ccc(C=CCC(=O)NC2CCN(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C20H28N2O3/c1-15(2)25-20(24)22-13-11-18(12-14-22)21-19(23)6-4-5-17-9-7-16(3)8-10-17/h4-5,7-10,15,18H,6,11-14H2,1-3H3,(H,21,23)
InChIKeyVYXKZOWGLKNMCA-UHFFFAOYSA-N
XLogP3.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868527
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108557001
propan-2-yl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 124559521
N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 49493081
methyl 4-[5-(4-methylphenyl)pentanoylamino]piperidine-1-carboxylate
CID 86866312
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
2-(4-ethoxyphenyl)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108553966
ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 110766816
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108549552

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate (CID 71858738) is propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate is Cc1ccc(C=CCC(=O)NC2CCN(C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate?
The InChIKey is VYXKZOWGLKNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15(2)25-20(24)22-13-11-18(12-14-22)21-19(23)6-4-5-17-9-7-16(3)8-10-17/h4-5,7-10,15,18H,6,11-14H2,1-3H3,(H,21,23).
What are the key properties of propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate?
propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(4-methylphenyl)but-3-enoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71858738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).