3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate

C26H27N3O6 — CID 20688817

IUPAC3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCC(CCOC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1
InChIInChI=1S/C26H27N3O6/c30-24(27-20-10-4-1-5-11-20)33-18-16-23(35-26(32)29-22-14-8-3-9-15-22)17-19-34-25(31)28-21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyKJYZQDCFNCYQLQ-UHFFFAOYSA-N
MW477.52 g/mol
LogP5.88
Rot. Bonds10

About 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate

3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate (PubChem CID 20688817) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate.

Molecular Properties

Compound Name3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
PubChem CID20688817
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCC(CCOC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1
InChIInChI=1S/C26H27N3O6/c30-24(27-20-10-4-1-5-11-20)33-18-16-23(35-26(32)29-22-14-8-3-9-15-22)17-19-34-25(31)28-21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyKJYZQDCFNCYQLQ-UHFFFAOYSA-N
XLogP5.88
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl N-phenylcarbamate
CID 69480810
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
CID 15528686
[(2R)-3-hexadecoxy-2-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
CID 71586856
2-ethoxyethyl N-phenylcarbamate
CID 4101389
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
dodecyl N-phenylcarbamate
CID 521818
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594
2-nitroethyl N-phenylcarbamate
CID 154110399
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate?
The IUPAC name of 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate (CID 20688817) is 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate.
What is the SMILES notation for 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate?
The canonical SMILES for 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCC(CCOC(=O)Nc1ccccc1)OC(=O)Nc1ccccc1.
What is the InChIKey of 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate?
The InChIKey is KJYZQDCFNCYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c30-24(27-20-10-4-1-5-11-20)33-18-16-23(35-26(32)29-22-14-8-3-9-15-22)17-19-34-25(31)28-21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate?
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate has a molecular weight of 477.52 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate is sourced from PubChem (CID 20688817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).