methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate

C15H17N3O3 — CID 58975383

IUPACmethyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C15H17N3O3/c1-21-15(20)13-5-2-4-12(10-13)14(19)17-6-3-8-18-9-7-16-11-18/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,17,19)
InChIKeyORFJQGLNNCYQKF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.49
Rot. Bonds6

About methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate

methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate (PubChem CID 58975383) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate
PubChem CID58975383
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C15H17N3O3/c1-21-15(20)13-5-2-4-12(10-13)14(19)17-6-3-8-18-9-7-16-11-18/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,17,19)
InChIKeyORFJQGLNNCYQKF-UHFFFAOYSA-N
XLogP1.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.49
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 methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate (CID 58975383) is methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate is COC(=O)c1cccc(C(=O)NCCCn2ccnc2)c1.
What is the InChIKey of methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate?
The InChIKey is ORFJQGLNNCYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-15(20)13-5-2-4-12(10-13)14(19)17-6-3-8-18-9-7-16-11-18/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,17,19).
What are the key properties of methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate?
methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate has a molecular weight of 287.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-imidazol-1-ylpropylcarbamoyl)benzoate is sourced from PubChem (CID 58975383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).