phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate

C25H34N2O4 — CID 102318144

IUPACphenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate
SMILESO=C(NCCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H34N2O4/c28-24(30-22-16-10-8-11-17-22)26-20-14-6-4-2-1-3-5-7-15-21-27-25(29)31-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2,(H,26,28)(H,27,29)
InChIKeyXUWQSTWYFNAXOE-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.07
Rot. Bonds14

About phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate

phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate (PubChem CID 102318144) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate.

Molecular Properties

Compound Namephenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate
PubChem CID102318144
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namephenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate
SMILESO=C(NCCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H34N2O4/c28-24(30-22-16-10-8-11-17-22)26-20-14-6-4-2-1-3-5-7-15-21-27-25(29)31-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2,(H,26,28)(H,27,29)
InChIKeyXUWQSTWYFNAXOE-UHFFFAOYSA-N
XLogP6.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate?
The IUPAC name of phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate (CID 102318144) is phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate.
What is the SMILES notation for phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate?
The canonical SMILES for phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate is O=C(NCCCCCCCCCCCNC(=O)Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate?
The InChIKey is XUWQSTWYFNAXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c28-24(30-22-16-10-8-11-17-22)26-20-14-6-4-2-1-3-5-7-15-21-27-25(29)31-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2,(H,26,28)(H,27,29).
What are the key properties of phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate?
phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[11-(phenoxycarbonylamino)undecyl]carbamate is sourced from PubChem (CID 102318144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).