tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid

C21H37N3O2 — CID 69440324

IUPACtert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid
SMILESCCCCCCC(c1ncc(C2CCCCC2)[nH]1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H37N3O2/c1-5-6-7-11-14-18(24(20(25)26)21(2,3)4)19-22-15-17(23-19)16-12-9-8-10-13-16/h15-16,18H,5-14H2,1-4H3,(H,22,23)(H,25,26)
InChIKeyFSHUCCRIUZONEC-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid

tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid (PubChem CID 69440324) has the molecular formula C21H37N3O2 and a molecular weight of 363.55 g/mol. Its IUPAC name is tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid
PubChem CID69440324
Molecular FormulaC21H37N3O2
Molecular Weight363.55 g/mol
Exact Mass363.29
IUPAC Nametert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid
SMILESCCCCCCC(c1ncc(C2CCCCC2)[nH]1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H37N3O2/c1-5-6-7-11-14-18(24(20(25)26)21(2,3)4)19-22-15-17(23-19)16-12-9-8-10-13-16/h15-16,18H,5-14H2,1-4H3,(H,22,23)(H,25,26)
InChIKeyFSHUCCRIUZONEC-UHFFFAOYSA-N
XLogP6.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-propan-2-yl-1H-imidazol-5-yl)piperidine
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N-[(5-cyclohexyl-1H-imidazol-2-yl)methyl]butan-2-amine
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1-cycloheptyldecylcycloheptane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid (CID 69440324) is tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid is CCCCCCC(c1ncc(C2CCCCC2)[nH]1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid?
The InChIKey is FSHUCCRIUZONEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2/c1-5-6-7-11-14-18(24(20(25)26)21(2,3)4)19-22-15-17(23-19)16-12-9-8-10-13-16/h15-16,18H,5-14H2,1-4H3,(H,22,23)(H,25,26).
What are the key properties of tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid?
tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid has a molecular weight of 363.55 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid is sourced from PubChem (CID 69440324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).