tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate

C18H22N2O2 — CID 68952622

IUPACtert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NCCc2cccnc2)c1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)15-7-4-8-16(12-15)20-11-9-14-6-5-10-19-13-14/h4-8,10,12-13,20H,9,11H2,1-3H3
InChIKeyNJNYLQLHBLHJSH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate

tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate (PubChem CID 68952622) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
PubChem CID68952622
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nametert-butyl 3-(2-pyridin-3-ylethylamino)benzoate
SMILESCC(C)(C)OC(=O)c1cccc(NCCc2cccnc2)c1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)15-7-4-8-16(12-15)20-11-9-14-6-5-10-19-13-14/h4-8,10,12-13,20H,9,11H2,1-3H3
InChIKeyNJNYLQLHBLHJSH-UHFFFAOYSA-N
XLogP3.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(ethylamino)benzoate
CID 18375541
1-[4-(2-pyridin-3-ylethylamino)phenyl]ethanone
CID 113222580
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157
3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
CID 55168441
methyl 3-[2-[3-(2-pyridin-3-ylethylcarbamoylamino)phenyl]ethynyl]benzoate
CID 86994039
3-(2-phenylethylamino)benzoic acid
CID 43139401
methyl 3-[[4-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112893506
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
N-(3-acetylphenyl)-3-pyridin-3-ylpropanamide
CID 9209643
N,N-diethyl-3-(2-pyridin-3-ylethylcarbamoylamino)benzamide
CID 86987634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate?
The IUPAC name of tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate (CID 68952622) is tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate.
What is the SMILES notation for tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate?
The canonical SMILES for tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate is CC(C)(C)OC(=O)c1cccc(NCCc2cccnc2)c1.
What is the InChIKey of tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate?
The InChIKey is NJNYLQLHBLHJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)22-17(21)15-7-4-8-16(12-15)20-11-9-14-6-5-10-19-13-14/h4-8,10,12-13,20H,9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate?
tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate has a molecular weight of 298.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-pyridin-3-ylethylamino)benzoate is sourced from PubChem (CID 68952622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).