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

C21H21N5O2 — CID 11849847

IUPACN'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide
SMILESCO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC)cc3)nc2)cc1
InChIInChI=1S/C21H21N5O2/c1-27-25-20(22)16-7-3-14(4-8-16)18-11-12-19(24-13-18)15-5-9-17(10-6-15)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyJEXOVZLUEKJTBU-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.95
Rot. Bonds6

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

N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide (PubChem CID 11849847) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide
PubChem CID11849847
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide
SMILESCO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC)cc3)nc2)cc1
InChIInChI=1S/C21H21N5O2/c1-27-25-20(22)16-7-3-14(4-8-16)18-11-12-19(24-13-18)15-5-9-17(10-6-15)21(23)26-28-2/h3-13H,1-2H3,(H2,22,25)(H2,23,26)
InChIKeyJEXOVZLUEKJTBU-UHFFFAOYSA-N
XLogP2.95
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide?
The IUPAC name of N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide (CID 11849847) is N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide.
What is the SMILES notation for N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide?
The canonical SMILES for N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide is CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC)cc3)nc2)cc1.
What is the InChIKey of N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide?
The InChIKey is JEXOVZLUEKJTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-27-25-20(22)16-7-3-14(4-8-16)18-11-12-19(24-13-18)15-5-9-17(10-6-15)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]phenyl]-3-pyridinyl]benzenecarboximidamide?
N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide has a molecular weight of 375.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methoxy-4-[6-[4-[(E)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]benzenecarboximidamide is sourced from PubChem (CID 11849847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).