4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate

C21H32N4O6 — CID 20872991

IUPAC4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate
SMILESO=C=NNC(=O)OCCCCOC(=O)NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C21H32N4O6/c26-14-22-18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)24-20(28)30-11-1-2-12-31-21(29)25-23-15-27/h16-19H,1-13H2,(H,24,28)(H,25,29)
InChIKeyFUUCUIQGDNJFMW-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.31
Rot. Bonds10

About 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate

4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate (PubChem CID 20872991) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate.

Molecular Properties

Compound Name4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate
PubChem CID20872991
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate
SMILESO=C=NNC(=O)OCCCCOC(=O)NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C21H32N4O6/c26-14-22-18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)24-20(28)30-11-1-2-12-31-21(29)25-23-15-27/h16-19H,1-13H2,(H,24,28)(H,25,29)
InChIKeyFUUCUIQGDNJFMW-UHFFFAOYSA-N
XLogP3.31
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate?
The IUPAC name of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate (CID 20872991) is 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate.
What is the SMILES notation for 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate?
The canonical SMILES for 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate is O=C=NNC(=O)OCCCCOC(=O)NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate?
The InChIKey is FUUCUIQGDNJFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c26-14-22-18-7-3-16(4-8-18)13-17-5-9-19(10-6-17)24-20(28)30-11-1-2-12-31-21(29)25-23-15-27/h16-19H,1-13H2,(H,24,28)(H,25,29).
What are the key properties of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate?
4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate has a molecular weight of 436.51 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-isocyanatocarbamate is sourced from PubChem (CID 20872991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).