3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate

C15H19N3O2 — CID 10802230

IUPAC3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C15H19N3O2/c1-18(11-13-6-3-2-4-7-13)15(19)20-9-5-8-14-10-16-12-17-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,16,17)
InChIKeyXWJGYIXBAWQEBW-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.61
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate

3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate (PubChem CID 10802230) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate
PubChem CID10802230
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C15H19N3O2/c1-18(11-13-6-3-2-4-7-13)15(19)20-9-5-8-14-10-16-12-17-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,16,17)
InChIKeyXWJGYIXBAWQEBW-UHFFFAOYSA-N
XLogP2.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.61
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 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate (CID 10802230) is 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate is CN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
The InChIKey is XWJGYIXBAWQEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18(11-13-6-3-2-4-7-13)15(19)20-9-5-8-14-10-16-12-17-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,16,17).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate has a molecular weight of 273.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 10802230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).