[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate

C23H27N3O4 — CID 35236311

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)OCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C23H27N3O4/c27-21(26-15-7-2-1-3-8-16-26)17-30-22(28)18-11-13-20(14-12-18)25-23(29)24-19-9-5-4-6-10-19/h4-6,9-14H,1-3,7-8,15-17H2,(H2,24,25,29)
InChIKeyOKFCHEGSYDNWCR-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.28
Rot. Bonds5

About [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate

[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate (PubChem CID 35236311) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
PubChem CID35236311
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
SMILESO=C(Nc1ccccc1)Nc1ccc(C(=O)OCC(=O)N2CCCCCCC2)cc1
InChIInChI=1S/C23H27N3O4/c27-21(26-15-7-2-1-3-8-16-26)17-30-22(28)18-11-13-20(14-12-18)25-23(29)24-19-9-5-4-6-10-19/h4-6,9-14H,1-3,7-8,15-17H2,(H2,24,25,29)
InChIKeyOKFCHEGSYDNWCR-UHFFFAOYSA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 30001704
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenylurea
CID 24583495
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 41472626
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-(azepan-1-yl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 134016562
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 19059171

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate (CID 35236311) is [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate is O=C(Nc1ccccc1)Nc1ccc(C(=O)OCC(=O)N2CCCCCCC2)cc1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
The InChIKey is OKFCHEGSYDNWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-21(26-15-7-2-1-3-8-16-26)17-30-22(28)18-11-13-20(14-12-18)25-23(29)24-19-9-5-4-6-10-19/h4-6,9-14H,1-3,7-8,15-17H2,(H2,24,25,29).
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate?
[2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate has a molecular weight of 409.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 35236311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).