3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate

C13H14IN3O2 — CID 10474353

IUPAC3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate
SMILESO=C(Nc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H14IN3O2/c14-10-3-5-11(6-4-10)17-13(18)19-7-1-2-12-8-15-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyWJGCASKOKIVMPM-UHFFFAOYSA-N
MW371.18 g/mol
LogP3.20
Rot. Bonds5

About 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate

3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate (PubChem CID 10474353) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate
PubChem CID10474353
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate
SMILESO=C(Nc1ccc(I)cc1)OCCCc1cnc[nH]1
InChIInChI=1S/C13H14IN3O2/c14-10-3-5-11(6-4-10)17-13(18)19-7-1-2-12-8-15-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyWJGCASKOKIVMPM-UHFFFAOYSA-N
XLogP3.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate (CID 10474353) is 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate is O=C(Nc1ccc(I)cc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate?
The InChIKey is WJGCASKOKIVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c14-10-3-5-11(6-4-10)17-13(18)19-7-1-2-12-8-15-9-16-12/h3-6,8-9H,1-2,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate?
3-(1H-imidazol-5-yl)propyl N-(4-iodophenyl)carbamate has a molecular weight of 371.18 g/mol, XLogP of 3.20, 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-(4-iodophenyl)carbamate is sourced from PubChem (CID 10474353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).