tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate

C21H37N3O2 — CID 174455912

IUPACtert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate
SMILESCCCCCCCN(C(=O)OC(C)(C)C)c1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C21H37N3O2/c1-5-6-7-8-12-15-24(20(25)26-21(2,3)4)19-22-16-18(23-19)17-13-10-9-11-14-17/h16-17H,5-15H2,1-4H3,(H,22,23)
InChIKeyFXTIGMBFPXMZOP-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate

tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate (PubChem CID 174455912) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate
PubChem CID174455912
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Nametert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate
SMILESCCCCCCCN(C(=O)OC(C)(C)C)c1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C21H37N3O2/c1-5-6-7-8-12-15-24(20(25)26-21(2,3)4)19-22-16-18(23-19)17-13-10-9-11-14-17/h16-17H,5-15H2,1-4H3,(H,22,23)
InChIKeyFXTIGMBFPXMZOP-UHFFFAOYSA-N
XLogP6.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate?
The IUPAC name of tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate (CID 174455912) is tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate.
What is the SMILES notation for tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate?
The canonical SMILES for tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate is CCCCCCCN(C(=O)OC(C)(C)C)c1ncc(C2CCCCC2)[nH]1.
What is the InChIKey of tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate?
The InChIKey is FXTIGMBFPXMZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-5-6-7-8-12-15-24(20(25)26-21(2,3)4)19-22-16-18(23-19)17-13-10-9-11-14-17/h16-17H,5-15H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate?
tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate has a molecular weight of 363.55 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-cyclohexyl-1H-imidazol-2-yl)-N-heptylcarbamate is sourced from PubChem (CID 174455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).