tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate

C22H33N3O3 — CID 90777613

IUPACtert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)c1ncc(-c2ccccc2OC)[nH]1
InChIInChI=1S/C22H33N3O3/c1-6-7-8-9-13-17(25-21(26)28-22(2,3)4)20-23-15-18(24-20)16-12-10-11-14-19(16)27-5/h10-12,14-15,17H,6-9,13H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyPMUCPFIIYSWLFG-UHFFFAOYSA-N
MW387.52 g/mol
LogP5.62
Rot. Bonds9

About tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate

tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate (PubChem CID 90777613) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
PubChem CID90777613
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)c1ncc(-c2ccccc2OC)[nH]1
InChIInChI=1S/C22H33N3O3/c1-6-7-8-9-13-17(25-21(26)28-22(2,3)4)20-23-15-18(24-20)16-12-10-11-14-19(16)27-5/h10-12,14-15,17H,6-9,13H2,1-5H3,(H,23,24)(H,25,26)
InChIKeyPMUCPFIIYSWLFG-UHFFFAOYSA-N
XLogP5.62
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate (CID 90777613) is tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate is CCCCCCC(NC(=O)OC(C)(C)C)c1ncc(-c2ccccc2OC)[nH]1.
What is the InChIKey of tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate?
The InChIKey is PMUCPFIIYSWLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-7-8-9-13-17(25-21(26)28-22(2,3)4)20-23-15-18(24-20)16-12-10-11-14-19(16)27-5/h10-12,14-15,17H,6-9,13H2,1-5H3,(H,23,24)(H,25,26).
What are the key properties of tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate?
tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate has a molecular weight of 387.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate is sourced from PubChem (CID 90777613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).