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

C13H15N3O2 — CID 10060425

IUPAC3-(1H-imidazol-5-yl)propyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H15N3O2/c17-13(16-11-5-2-1-3-6-11)18-8-4-7-12-9-14-10-15-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,15)(H,16,17)
InChIKeyLPMVGZWIQPTEJR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.59
Rot. Bonds5

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

3-(1H-imidazol-5-yl)propyl N-phenylcarbamate (PubChem CID 10060425) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-phenylcarbamate
PubChem CID10060425
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-(1H-imidazol-5-yl)propyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H15N3O2/c17-13(16-11-5-2-1-3-6-11)18-8-4-7-12-9-14-10-15-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,15)(H,16,17)
InChIKeyLPMVGZWIQPTEJR-UHFFFAOYSA-N
XLogP2.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.59
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-phenylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate (CID 10060425) is 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate is O=C(Nc1ccccc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate?
The InChIKey is LPMVGZWIQPTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(16-11-5-2-1-3-6-11)18-8-4-7-12-9-14-10-15-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-phenylcarbamate?
3-(1H-imidazol-5-yl)propyl N-phenylcarbamate has a molecular weight of 245.28 g/mol, XLogP of 2.59, 5 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-phenylcarbamate is sourced from PubChem (CID 10060425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).