3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate

C16H21N3O2 — CID 10660952

IUPAC3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C16H21N3O2/c1-2-19(12-14-7-4-3-5-8-14)16(20)21-10-6-9-15-11-17-13-18-15/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,17,18)
InChIKeyPKUOXZOMKIZBGX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.00
Rot. Bonds7

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

3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate (PubChem CID 10660952) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate
PubChem CID10660952
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate
SMILESCCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C16H21N3O2/c1-2-19(12-14-7-4-3-5-8-14)16(20)21-10-6-9-15-11-17-13-18-15/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,17,18)
InChIKeyPKUOXZOMKIZBGX-UHFFFAOYSA-N
XLogP3.00
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-benzyl-N-ethylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate (CID 10660952) is 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate is CCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate?
The InChIKey is PKUOXZOMKIZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-19(12-14-7-4-3-5-8-14)16(20)21-10-6-9-15-11-17-13-18-15/h3-5,7-8,11,13H,2,6,9-10,12H2,1H3,(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate?
3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate has a molecular weight of 287.36 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-ethylcarbamate is sourced from PubChem (CID 10660952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).