tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate

C17H24N2O3 — CID 66678163

IUPACtert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate
SMILESCOCCN(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)13-19(9-10-21-4)12-15-7-5-14(11-18)6-8-15/h5-8H,9-10,12-13H2,1-4H3
InChIKeyDRJRAIXXANJHQG-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.35
Rot. Bonds7

About tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate

tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate (PubChem CID 66678163) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate
PubChem CID66678163
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate
SMILESCOCCN(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)13-19(9-10-21-4)12-15-7-5-14(11-18)6-8-15/h5-8H,9-10,12-13H2,1-4H3
InChIKeyDRJRAIXXANJHQG-UHFFFAOYSA-N
XLogP2.35
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate (CID 66678163) is tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate is COCCN(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate?
The InChIKey is DRJRAIXXANJHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)13-19(9-10-21-4)12-15-7-5-14(11-18)6-8-15/h5-8H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate?
tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate has a molecular weight of 304.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 66678163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).