[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate

C25H30N2O4 — CID 3648664

IUPAC[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
SMILESCC1=CC(C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)C(C)C1
InChIInChI=1S/C25H30N2O4/c1-18-14-19(2)25(20(3)15-18,16-30-23(28)26-21-10-6-4-7-11-21)17-31-24(29)27-22-12-8-5-9-13-22/h4-14,19-20H,15-17H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyMFOHDHYQLDNSFR-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.09
Rot. Bonds6

About [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate

[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate (PubChem CID 3648664) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
PubChem CID3648664
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate
SMILESCC1=CC(C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)C(C)C1
InChIInChI=1S/C25H30N2O4/c1-18-14-19(2)25(20(3)15-18,16-30-23(28)26-21-10-6-4-7-11-21)17-31-24(29)27-22-12-8-5-9-13-22/h4-14,19-20H,15-17H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyMFOHDHYQLDNSFR-UHFFFAOYSA-N
XLogP6.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate?
The IUPAC name of [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate (CID 3648664) is [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate?
The canonical SMILES for [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate is CC1=CC(C)C(COC(=O)Nc2ccccc2)(COC(=O)Nc2ccccc2)C(C)C1.
What is the InChIKey of [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate?
The InChIKey is MFOHDHYQLDNSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18-14-19(2)25(20(3)15-18,16-30-23(28)26-21-10-6-4-7-11-21)17-31-24(29)27-22-12-8-5-9-13-22/h4-14,19-20H,15-17H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate?
[2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate has a molecular weight of 422.53 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trimethyl-1-(phenylcarbamoyloxymethyl)cyclohex-3-en-1-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 3648664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).