3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate

C14H16FN3O2 — CID 10588560

IUPAC3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H16FN3O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8H2,(H,16,18)(H,17,19)
InChIKeyVYLKLJZMIJRQBL-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.41
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate

3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 10588560) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID10588560
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H16FN3O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8H2,(H,16,18)(H,17,19)
InChIKeyVYLKLJZMIJRQBL-UHFFFAOYSA-N
XLogP2.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.41
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-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate (CID 10588560) is 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate is O=C(NCc1ccc(F)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is VYLKLJZMIJRQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8H2,(H,16,18)(H,17,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 277.30 g/mol, XLogP of 2.41, 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-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 10588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).