methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate

C17H16N2O3 — CID 55433295

IUPACmethyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O3/c1-21-17(20)15-4-2-3-5-16(15)19-10-11-22-14-8-6-13(12-18)7-9-14/h2-9,19H,10-11H2,1H3
InChIKeyQBSKPKTXZFTHSQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate

methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate (PubChem CID 55433295) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
PubChem CID55433295
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O3/c1-21-17(20)15-4-2-3-5-16(15)19-10-11-22-14-8-6-13(12-18)7-9-14/h2-9,19H,10-11H2,1H3
InChIKeyQBSKPKTXZFTHSQ-UHFFFAOYSA-N
XLogP2.84
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.84
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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Related Compounds

methyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 3469007
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile
CID 60609648
4-(2-anilinoethoxy)benzonitrile
CID 134030846
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
CID 18802372
3-(2-methoxycarbonylanilino)propanoic acid
CID 15046919
3-[2-(4-cyanophenoxy)ethylamino]-4-methoxybenzamide
CID 56789679
methyl 2-[(4-cyanoanilino)methyl]benzoate
CID 43763733
2-[2-(4-cyanophenoxy)ethoxy]-N-methylbenzamide
CID 167745034
methyl 2-(2-amino-4-cyanoanilino)benzoate
CID 82487262
4-[2-(2-methoxy-5-methylanilino)ethoxy]benzonitrile
CID 51248463
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate?
The IUPAC name of methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate (CID 55433295) is methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate?
The canonical SMILES for methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate is COC(=O)c1ccccc1NCCOc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate?
The InChIKey is QBSKPKTXZFTHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-17(20)15-4-2-3-5-16(15)19-10-11-22-14-8-6-13(12-18)7-9-14/h2-9,19H,10-11H2,1H3.
What are the key properties of methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate?
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate has a molecular weight of 296.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate is sourced from PubChem (CID 55433295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).