propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate

C16H21N3O2 — CID 66133585

IUPACpropan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
SMILESCCn1cncc1CNc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-19-11-17-9-15(19)10-18-14-7-5-13(6-8-14)16(20)21-12(2)3/h5-9,11-12,18H,4,10H2,1-3H3
InChIKeyFYZLMMHNEOKLKP-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.08
Rot. Bonds6

About propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate

propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate (PubChem CID 66133585) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
PubChem CID66133585
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namepropan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate
SMILESCCn1cncc1CNc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-19-11-17-9-15(19)10-18-14-7-5-13(6-8-14)16(20)21-12(2)3/h5-9,11-12,18H,4,10H2,1-3H3
InChIKeyFYZLMMHNEOKLKP-UHFFFAOYSA-N
XLogP3.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-ethylimidazol-4-yl)methylamino]benzoate
CID 66134391
4-[(3-ethylimidazol-4-yl)methylamino]-N-methylbenzamide
CID 66133167
methyl 4-[(3-propylimidazol-4-yl)methylamino]benzoate
CID 66132729
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
propyl 4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66119114
propan-2-yl 4-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79782251
propan-2-yl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60941068
propan-2-yl 4-(butylamino)benzoate
CID 43228867
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]propyl]carbamate
CID 107248116
1-[4-amino-3-[(3-ethylimidazol-4-yl)methylamino]phenyl]ethanone
CID 165037777
propan-2-yl 4-(2-methylpentylamino)benzoate
CID 43684020

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate (CID 66133585) is propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate is CCn1cncc1CNc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
The InChIKey is FYZLMMHNEOKLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-19-11-17-9-15(19)10-18-14-7-5-13(6-8-14)16(20)21-12(2)3/h5-9,11-12,18H,4,10H2,1-3H3.
What are the key properties of propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate?
propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3-ethylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66133585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).