5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid

C19H18N2O5 — CID 45384516

IUPAC5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)C(C)Oc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C19H18N2O5/c1-12(26-15-6-3-13(10-20)4-7-15)18(22)21-11-14-5-8-17(25-2)16(9-14)19(23)24/h3-9,12H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKNPUDMYFMGPTNJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.35
Rot. Bonds7

About 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid

5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid (PubChem CID 45384516) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid
PubChem CID45384516
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)C(C)Oc2ccc(C#N)cc2)cc1C(=O)O
InChIInChI=1S/C19H18N2O5/c1-12(26-15-6-3-13(10-20)4-7-15)18(22)21-11-14-5-8-17(25-2)16(9-14)19(23)24/h3-9,12H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKNPUDMYFMGPTNJ-UHFFFAOYSA-N
XLogP2.35
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
2-(4-cyanophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 51143681
methyl 5-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]-2-methoxybenzoate
CID 51537459
(2R)-N-benzyl-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7681327
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
2-(4-cyanophenoxy)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 78810656
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-phenoxypropanamide
CID 132652449
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
2-(4-cyanophenoxy)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46464883
2-(4-cyanophenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 42919488
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856174

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid (CID 45384516) is 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)C(C)Oc2ccc(C#N)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid?
The InChIKey is KNPUDMYFMGPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(26-15-6-3-13(10-20)4-7-15)18(22)21-11-14-5-8-17(25-2)16(9-14)19(23)24/h3-9,12H,11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid?
5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-cyanophenoxy)propanoylamino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 45384516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).