N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide

C21H21N5O3 — CID 164608898

IUPACN'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(-c2ccc(Oc3ccc(/C(N)=N\OC)cc3)nc2)cc1
InChIInChI=1S/C21H21N5O3/c1-27-25-20(22)15-5-3-14(4-6-15)17-9-12-19(24-13-17)29-18-10-7-16(8-11-18)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyUMBVJIHAHPUWMV-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.07
Rot. Bonds7

About N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide

N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide (PubChem CID 164608898) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide
PubChem CID164608898
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(-c2ccc(Oc3ccc(/C(N)=N\OC)cc3)nc2)cc1
InChIInChI=1S/C21H21N5O3/c1-27-25-20(22)15-5-3-14(4-6-15)17-9-12-19(24-13-17)29-18-10-7-16(8-11-18)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyUMBVJIHAHPUWMV-UHFFFAOYSA-N
XLogP3.07
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide?
The IUPAC name of N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide (CID 164608898) is N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide.
What is the SMILES notation for N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide?
The canonical SMILES for N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide is CO/N=C(\N)c1ccc(-c2ccc(Oc3ccc(/C(N)=N\OC)cc3)nc2)cc1.
What is the InChIKey of N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide?
The InChIKey is UMBVJIHAHPUWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-27-25-20(22)15-5-3-14(4-6-15)17-9-12-19(24-13-17)29-18-10-7-16(8-11-18)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-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide?
N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide has a molecular weight of 391.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenoxy]-3-pyridinyl]benzenecarboximidamide is sourced from PubChem (CID 164608898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).