4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid

C19H18N2O5 — CID 45304579

IUPAC4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
SMILESCCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O5/c1-2-25-17-9-14(10-20)5-8-16(17)26-12-18(22)21-11-13-3-6-15(7-4-13)19(23)24/h3-9H,2,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyZEXRZSSAIUIKIB-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.35
Rot. Bonds8

About 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid

4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid (PubChem CID 45304579) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
PubChem CID45304579
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
SMILESCCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N2O5/c1-2-25-17-9-14(10-20)5-8-16(17)26-12-18(22)21-11-13-3-6-15(7-4-13)19(23)24/h3-9H,2,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyZEXRZSSAIUIKIB-UHFFFAOYSA-N
XLogP2.35
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-(4-cyano-2-ethoxyphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 32627711
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
2-(4-cyano-2-ethoxyphenoxy)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 7992879
N'-[2-(4-cyano-2-ethoxyphenoxy)acetyl]benzohydrazide
CID 27006212
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
N-benzyl-2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetamide
CID 19617618
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
N-[(3,4-diethoxyphenyl)methyl]-2-phenoxyacetamide
CID 6472714
2-(2-chloro-4-cyanophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 8975722
N-(4-tert-butylphenyl)-2-(4-cyano-2-ethoxyphenoxy)acetamide
CID 7993191
2-(4-cyano-2-ethoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46522155
2-(4-cyano-2-ethoxyphenoxy)-N-cyclopentylacetamide
CID 7993285

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid (CID 45304579) is 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid is CCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid?
The InChIKey is ZEXRZSSAIUIKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-25-17-9-14(10-20)5-8-16(17)26-12-18(22)21-11-13-3-6-15(7-4-13)19(23)24/h3-9H,2,11-12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid?
4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45304579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).