[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate

C26H31N3O4 — CID 23589368

IUPAC[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate
SMILESCN(C(=O)C1(OC(=O)NCc2ccccc2)CCCCC1)C(C#N)COCc1ccccc1
InChIInChI=1S/C26H31N3O4/c1-29(23(17-27)20-32-19-22-13-7-3-8-14-22)24(30)26(15-9-4-10-16-26)33-25(31)28-18-21-11-5-2-6-12-21/h2-3,5-8,11-14,23H,4,9-10,15-16,18-20H2,1H3,(H,28,31)
InChIKeyGVSCADDVHLZPGD-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.18
Rot. Bonds9

About [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate

[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate (PubChem CID 23589368) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate
PubChem CID23589368
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate
SMILESCN(C(=O)C1(OC(=O)NCc2ccccc2)CCCCC1)C(C#N)COCc1ccccc1
InChIInChI=1S/C26H31N3O4/c1-29(23(17-27)20-32-19-22-13-7-3-8-14-22)24(30)26(15-9-4-10-16-26)33-25(31)28-18-21-11-5-2-6-12-21/h2-3,5-8,11-14,23H,4,9-10,15-16,18-20H2,1H3,(H,28,31)
InChIKeyGVSCADDVHLZPGD-UHFFFAOYSA-N
XLogP4.18
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate?
The IUPAC name of [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate (CID 23589368) is [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate.
What is the SMILES notation for [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate?
The canonical SMILES for [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate is CN(C(=O)C1(OC(=O)NCc2ccccc2)CCCCC1)C(C#N)COCc1ccccc1.
What is the InChIKey of [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate?
The InChIKey is GVSCADDVHLZPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-29(23(17-27)20-32-19-22-13-7-3-8-14-22)24(30)26(15-9-4-10-16-26)33-25(31)28-18-21-11-5-2-6-12-21/h2-3,5-8,11-14,23H,4,9-10,15-16,18-20H2,1H3,(H,28,31).
What are the key properties of [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate?
[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate has a molecular weight of 449.55 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate is sourced from PubChem (CID 23589368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).