6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole

C17H20N2O — CID 70024601

IUPAC6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESC(=Cc1ccccc1)COCC1CCc2nc[nH]c2C1
InChIInChI=1S/C17H20N2O/c1-2-5-14(6-3-1)7-4-10-20-12-15-8-9-16-17(11-15)19-13-18-16/h1-7,13,15H,8-12H2,(H,18,19)
InChIKeyAYJUQKBGMBELKL-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.24
Rot. Bonds5

About 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole

6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 70024601) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID70024601
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESC(=Cc1ccccc1)COCC1CCc2nc[nH]c2C1
InChIInChI=1S/C17H20N2O/c1-2-5-14(6-3-1)7-4-10-20-12-15-8-9-16-17(11-15)19-13-18-16/h1-7,13,15H,8-12H2,(H,18,19)
InChIKeyAYJUQKBGMBELKL-UHFFFAOYSA-N
XLogP3.24
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole (CID 70024601) is 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole is C(=Cc1ccccc1)COCC1CCc2nc[nH]c2C1.
What is the InChIKey of 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is AYJUQKBGMBELKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-5-14(6-3-1)7-4-10-20-12-15-8-9-16-17(11-15)19-13-18-16/h1-7,13,15H,8-12H2,(H,18,19).
What are the key properties of 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 268.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylprop-2-enoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 70024601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).