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

C14H17N3O2 — CID 10491513

IUPAC3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H17N3O2/c1-11-4-6-12(7-5-11)17-14(18)19-8-2-3-13-9-15-10-16-13/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQKINJAZGTQGWJU-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.90
Rot. Bonds5

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

3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate (PubChem CID 10491513) 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-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate
PubChem CID10491513
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H17N3O2/c1-11-4-6-12(7-5-11)17-14(18)19-8-2-3-13-9-15-10-16-13/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQKINJAZGTQGWJU-UHFFFAOYSA-N
XLogP2.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.90
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-methylphenyl)carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate (CID 10491513) is 3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate?
The InChIKey is QKINJAZGTQGWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-4-6-12(7-5-11)17-14(18)19-8-2-3-13-9-15-10-16-13/h4-7,9-10H,2-3,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate?
3-(1H-imidazol-5-yl)propyl N-(4-methylphenyl)carbamate has a molecular weight of 259.31 g/mol, XLogP of 2.90, 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-methylphenyl)carbamate is sourced from PubChem (CID 10491513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).