propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate

C16H21N3O2 — CID 66134391

IUPACpropyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cncn2CC)cc1
InChIInChI=1S/C16H21N3O2/c1-3-9-21-16(20)13-5-7-14(8-6-13)18-11-15-10-17-12-19(15)4-2/h5-8,10,12,18H,3-4,9,11H2,1-2H3
InChIKeyOGIUUULDGALNSI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds7

About propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate

propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate (PubChem CID 66134391) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
PubChem CID66134391
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namepropyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2cncn2CC)cc1
InChIInChI=1S/C16H21N3O2/c1-3-9-21-16(20)13-5-7-14(8-6-13)18-11-15-10-17-12-19(15)4-2/h5-8,10,12,18H,3-4,9,11H2,1-2H3
InChIKeyOGIUUULDGALNSI-UHFFFAOYSA-N
XLogP3.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133585
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
4-[(3-ethylimidazol-4-yl)methylamino]-N-methylbenzamide
CID 66133167
propyl 4-(1,3-thiazol-5-ylmethylamino)benzoate
CID 62760898
propyl 4-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569201
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
propyl 4-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821830
1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone
CID 165037777
propyl 4-[(6-bromo-2-pyridinyl)methylamino]benzoate
CID 115937833
propyl 4-(pyrimidine-5-carbonylamino)benzoate
CID 104625950
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate (CID 66134391) is propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2cncn2CC)cc1.
What is the InChIKey of propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The InChIKey is OGIUUULDGALNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9-21-16(20)13-5-7-14(8-6-13)18-11-15-10-17-12-19(15)4-2/h5-8,10,12,18H,3-4,9,11H2,1-2H3.
What are the key properties of propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66134391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).