N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide

C21H18N4O2 — CID 76877864

IUPACN'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILESN#Cc1ccccc1CON=C(N)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C21H18N4O2/c22-12-18-5-1-2-6-19(18)15-27-25-21(23)17-7-9-20(10-8-17)26-14-16-4-3-11-24-13-16/h1-11,13H,14-15H2,(H2,23,25)
InChIKeyXCTHMUMMSZYPFQ-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.37
Rot. Bonds7

About N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide

N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide (PubChem CID 76877864) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
PubChem CID76877864
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
SMILESN#Cc1ccccc1CON=C(N)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C21H18N4O2/c22-12-18-5-1-2-6-19(18)15-27-25-21(23)17-7-9-20(10-8-17)26-14-16-4-3-11-24-13-16/h1-11,13H,14-15H2,(H2,23,25)
InChIKeyXCTHMUMMSZYPFQ-UHFFFAOYSA-N
XLogP3.37
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-[(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-(4-fluorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 76877849
N'-[2-(3-chlorophenoxy)ethoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 52502341
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
2-[4-(pyridin-3-ylmethoxy)phenyl]ethanimidamide
CID 24696796
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329
2-[(Z)-[amino-[4-(pyridin-3-ylmethoxy)phenyl]methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
CID 99085781
N'-[(2-cyanophenyl)methoxy]-2-piperidin-1-ylpyridine-3-carboximidamide
CID 78905688
3-(phenoxymethyl)pyridine;hydrochloride
CID 157085776
(NE)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 24709882

Frequently Asked Questions

What is the IUPAC name of N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The IUPAC name of N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide (CID 76877864) is N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The canonical SMILES for N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide is N#Cc1ccccc1CON=C(N)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
The InChIKey is XCTHMUMMSZYPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c22-12-18-5-1-2-6-19(18)15-27-25-21(23)17-7-9-20(10-8-17)26-14-16-4-3-11-24-13-16/h1-11,13H,14-15H2,(H2,23,25).
What are the key properties of N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide?
N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide has a molecular weight of 358.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-cyanophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide is sourced from PubChem (CID 76877864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).