[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate

C18H29N3O4 — CID 118916406

IUPAC[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate
SMILESCCOC(N)=O.O=C=NC(N=C=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C15H22N2O2.C3H7NO2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-6-3(4)5/h13-14H,1-10H2;2H2,1H3,(H2,4,5)
InChIKeyONPVBRCTJJVWLA-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.62
Rot. Bonds5

About [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate

[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate (PubChem CID 118916406) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate.

Molecular Properties

Compound Name[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate
PubChem CID118916406
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate
SMILESCCOC(N)=O.O=C=NC(N=C=O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C15H22N2O2.C3H7NO2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-6-3(4)5/h13-14H,1-10H2;2H2,1H3,(H2,4,5)
InChIKeyONPVBRCTJJVWLA-UHFFFAOYSA-N
XLogP3.62
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate?
The IUPAC name of [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate (CID 118916406) is [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate.
What is the SMILES notation for [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate?
The canonical SMILES for [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate is CCOC(N)=O.O=C=NC(N=C=O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate?
The InChIKey is ONPVBRCTJJVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C3H7NO2/c18-11-16-15(17-12-19,13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-2-6-3(4)5/h13-14H,1-10H2;2H2,1H3,(H2,4,5).
What are the key properties of [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate?
[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate has a molecular weight of 351.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate is sourced from PubChem (CID 118916406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).