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

C17H25Cl2N3O2 — CID 18349717

IUPAC[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride
SMILESCC(C)(COC(=O)c1ccccc1)NCCCn1ccnc1.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/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;2*1H
InChIKeyZPYMYZBCIGLQKN-UHFFFAOYSA-N
MW374.31 g/mol
LogP3.34
Rot. Bonds8

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

[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride (PubChem CID 18349717) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride.

Molecular Properties

Compound Name[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride
PubChem CID18349717
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride
SMILESCC(C)(COC(=O)c1ccccc1)NCCCn1ccnc1.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/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;2*1H
InChIKeyZPYMYZBCIGLQKN-UHFFFAOYSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride?
The IUPAC name of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride (CID 18349717) is [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride.
What is the SMILES notation for [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride?
The canonical SMILES for [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride is CC(C)(COC(=O)c1ccccc1)NCCCn1ccnc1.Cl.Cl.
What is the InChIKey of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride?
The InChIKey is ZPYMYZBCIGLQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.2ClH/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;2*1H.
What are the key properties of [2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride?
[2-(3-imidazol-1-ylpropylamino)-2-methylpropyl] benzoate;dihydrochloride has a molecular weight of 374.31 g/mol, XLogP of 3.34, 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;dihydrochloride is sourced from PubChem (CID 18349717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).