N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

C21H21N5O4 — CID 164614985

IUPACN'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(Oc2cccc(Oc3ccc(/C(N)=N\OC)cc3)n2)cc1
InChIInChI=1S/C21H21N5O4/c1-27-25-20(22)14-6-10-16(11-7-14)29-18-4-3-5-19(24-18)30-17-12-8-15(9-13-17)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyJSPCZFWMCXODHH-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.20
Rot. Bonds8

About N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 164614985) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID164614985
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(Oc2cccc(Oc3ccc(/C(N)=N\OC)cc3)n2)cc1
InChIInChI=1S/C21H21N5O4/c1-27-25-20(22)14-6-10-16(11-7-14)29-18-4-3-5-19(24-18)30-17-12-8-15(9-13-17)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyJSPCZFWMCXODHH-UHFFFAOYSA-N
XLogP3.20
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-{[6-(3-Carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide
CID 448061
4-{6-[4-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 9997816
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
4-[3,5-Dichloro-6-(4-diaminomethyl-phenoxy)-pyridin-2-yloxy]-benzamidine
CID 10573919
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-2-pyridyloxy}phenyl-iminomethanamine
CID 10691360
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-4-methoxy-2-pyridyloxy}phenyl-iminomethanamine
CID 10835535
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
6-[4-(Phenethylamino-methyl)-phenoxy]-nicotinamidine
CID 44434938
N-methyl-6-[4-(phenethylamino-methyl)-phenoxy]-nicotinamidine
CID 44434939

Frequently Asked Questions

What is the IUPAC name of N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (CID 164614985) is N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is CO/N=C(\N)c1ccc(Oc2cccc(Oc3ccc(/C(N)=N\OC)cc3)n2)cc1.
What is the InChIKey of N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is JSPCZFWMCXODHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-27-25-20(22)14-6-10-16(11-7-14)29-18-4-3-5-19(24-18)30-17-12-8-15(9-13-17)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26).
What are the key properties of N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 407.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-4-[[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 164614985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).