methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate

C19H27N3O3 — CID 18349556

IUPACmethyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COCC(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C19H27N3O3/c1-19(2,21-9-4-11-22-12-10-20-15-22)14-25-13-16-5-7-17(8-6-16)18(23)24-3/h5-8,10,12,15,21H,4,9,11,13-14H2,1-3H3
InChIKeyHJMJFMXUONJJHI-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.64
Rot. Bonds10

About methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate

methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate (PubChem CID 18349556) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate
PubChem CID18349556
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COCC(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C19H27N3O3/c1-19(2,21-9-4-11-22-12-10-20-15-22)14-25-13-16-5-7-17(8-6-16)18(23)24-3/h5-8,10,12,15,21H,4,9,11,13-14H2,1-3H3
InChIKeyHJMJFMXUONJJHI-UHFFFAOYSA-N
XLogP2.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate (CID 18349556) is methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate is COC(=O)c1ccc(COCC(C)(C)NCCCn2ccnc2)cc1.
What is the InChIKey of methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate?
The InChIKey is HJMJFMXUONJJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-19(2,21-9-4-11-22-12-10-20-15-22)14-25-13-16-5-7-17(8-6-16)18(23)24-3/h5-8,10,12,15,21H,4,9,11,13-14H2,1-3H3.
What are the key properties of methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate?
methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate has a molecular weight of 345.44 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-imidazol-1-ylpropylamino)-2-methylpropoxy]methyl]benzoate is sourced from PubChem (CID 18349556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).