phenacyl 4-(cyclohexylamino)-4-oxobutanoate

C18H23NO4 — CID 2301265

IUPACphenacyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H23NO4/c20-16(14-7-3-1-4-8-14)13-23-18(22)12-11-17(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21)
InChIKeySYWSJQZCQOLQDR-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.64
Rot. Bonds7

About phenacyl 4-(cyclohexylamino)-4-oxobutanoate

phenacyl 4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 2301265) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is phenacyl 4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namephenacyl 4-(cyclohexylamino)-4-oxobutanoate
PubChem CID2301265
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namephenacyl 4-(cyclohexylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C18H23NO4/c20-16(14-7-3-1-4-8-14)13-23-18(22)12-11-17(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21)
InChIKeySYWSJQZCQOLQDR-UHFFFAOYSA-N
XLogP2.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of phenacyl 4-(cyclohexylamino)-4-oxobutanoate (CID 2301265) is phenacyl 4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for phenacyl 4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for phenacyl 4-(cyclohexylamino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccccc1)NC1CCCCC1.
What is the InChIKey of phenacyl 4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is SYWSJQZCQOLQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(14-7-3-1-4-8-14)13-23-18(22)12-11-17(21)19-15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,19,21).
What are the key properties of phenacyl 4-(cyclohexylamino)-4-oxobutanoate?
phenacyl 4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 317.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 2301265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).