N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide

C21H20ClN3O3 — CID 52502341

IUPACN'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILESN/C(=N\OCCOc1cccc(Cl)c1)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C21H20ClN3O3/c22-18-4-1-5-20(13-18)26-11-12-28-25-21(23)17-6-8-19(9-7-17)27-15-16-3-2-10-24-14-16/h1-10,13-14H,11-12,15H2,(H2,23,25)
InChIKeyVIWJXFXTDDEESI-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.03
Rot. Bonds9

About N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide

N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide (PubChem CID 52502341) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
PubChem CID52502341
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILESN/C(=N\OCCOc1cccc(Cl)c1)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C21H20ClN3O3/c22-18-4-1-5-20(13-18)26-11-12-28-25-21(23)17-6-8-19(9-7-17)27-15-16-3-2-10-24-14-16/h1-10,13-14H,11-12,15H2,(H2,23,25)
InChIKeyVIWJXFXTDDEESI-UHFFFAOYSA-N
XLogP4.03
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-fluorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 76877849
N'-[(3-bromo-2-chlorophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 155968174
N'-[(4-fluorophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 60602599
N'-hydroxy-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 57368818
N'-[2-(3-chlorophenoxy)ethoxy]thiophene-3-carboximidamide
CID 55411914
N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 76877864
N'-[(2-chloro-6-fluorophenyl)methoxy]-3-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 75264625
2-[[amino-[4-(pyridin-3-ylmethoxy)phenyl]methylidene]amino]oxy-N-(3-chloro-4-methylphenyl)acetamide
CID 75264610
2-[(Z)-[amino-[4-(pyridin-3-ylmethoxy)phenyl]methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
CID 99085781
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329
2-[4-(pyridin-3-ylmethoxy)phenyl]ethanimidamide
CID 24696796

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The IUPAC name of N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide (CID 52502341) is N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide is N/C(=N\OCCOc1cccc(Cl)c1)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The InChIKey is VIWJXFXTDDEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-18-4-1-5-20(13-18)26-11-12-28-25-21(23)17-6-8-19(9-7-17)27-15-16-3-2-10-24-14-16/h1-10,13-14H,11-12,15H2,(H2,23,25).
What are the key properties of N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide has a molecular weight of 397.86 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 52502341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).