[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate

C17H23N3O2 — CID 18349718

IUPAC[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)NCCCn1ccnc1
InChIInChI=1S/C17H23N3O2/c1-17(2,19-9-6-11-20-12-10-18-14-20)13-22-16(21)15-7-4-3-5-8-15/h3-5,7-8,10,12,14,19H,6,9,11,13H2,1-2H3
InChIKeyWRGYSTMTNSYGRG-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.50
Rot. Bonds8

About [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate

[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate (PubChem CID 18349718) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate.

Molecular Properties

Compound Name[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate
PubChem CID18349718
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate
SMILESCC(C)(COC(=O)c1ccccc1)NCCCn1ccnc1
InChIInChI=1S/C17H23N3O2/c1-17(2,19-9-6-11-20-12-10-18-14-20)13-22-16(21)15-7-4-3-5-8-15/h3-5,7-8,10,12,14,19H,6,9,11,13H2,1-2H3
InChIKeyWRGYSTMTNSYGRG-UHFFFAOYSA-N
XLogP2.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate?
The IUPAC name of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate (CID 18349718) is [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate.
What is the SMILES notation for [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate?
The canonical SMILES for [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate is CC(C)(COC(=O)c1ccccc1)NCCCn1ccnc1.
What is the InChIKey of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate?
The InChIKey is WRGYSTMTNSYGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,19-9-6-11-20-12-10-18-14-20)13-22-16(21)15-7-4-3-5-8-15/h3-5,7-8,10,12,14,19H,6,9,11,13H2,1-2H3.
What are the key properties of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate?
[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate has a molecular weight of 301.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate is sourced from PubChem (CID 18349718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).