3-(1H-imidazol-5-yl)propyl N-benzylcarbamate

C14H17N3O2 — CID 10682710

IUPAC3-(1H-imidazol-5-yl)propyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H17N3O2/c18-14(16-9-12-5-2-1-3-6-12)19-8-4-7-13-10-15-11-17-13/h1-3,5-6,10-11H,4,7-9H2,(H,15,17)(H,16,18)
InChIKeyFWMILSQSUZBVOK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.27
Rot. Bonds6

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

3-(1H-imidazol-5-yl)propyl N-benzylcarbamate (PubChem CID 10682710) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-benzylcarbamate
PubChem CID10682710
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(1H-imidazol-5-yl)propyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H17N3O2/c18-14(16-9-12-5-2-1-3-6-12)19-8-4-7-13-10-15-11-17-13/h1-3,5-6,10-11H,4,7-9H2,(H,15,17)(H,16,18)
InChIKeyFWMILSQSUZBVOK-UHFFFAOYSA-N
XLogP2.27
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-benzylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate (CID 10682710) is 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate is O=C(NCc1ccccc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate?
The InChIKey is FWMILSQSUZBVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-14(16-9-12-5-2-1-3-6-12)19-8-4-7-13-10-15-11-17-13/h1-3,5-6,10-11H,4,7-9H2,(H,15,17)(H,16,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate?
3-(1H-imidazol-5-yl)propyl N-benzylcarbamate has a molecular weight of 259.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-benzylcarbamate is sourced from PubChem (CID 10682710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).