4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide

C22H22N4O2 — CID 3000497

IUPAC4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2ccc(COc3ccc(/C(N)=N/[H])cc3)cc2)cc1
InChIInChI=1S/C22H22N4O2/c23-21(24)17-5-9-19(10-6-17)27-13-15-1-2-16(4-3-15)14-28-20-11-7-18(8-12-20)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)
InChIKeyCMQUKOACSUWXOS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.41
Rot. Bonds8

About 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide

4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 3000497) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID3000497
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2ccc(COc3ccc(/C(N)=N/[H])cc3)cc2)cc1
InChIInChI=1S/C22H22N4O2/c23-21(24)17-5-9-19(10-6-17)27-13-15-1-2-16(4-3-15)14-28-20-11-7-18(8-12-20)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26)
InChIKeyCMQUKOACSUWXOS-UHFFFAOYSA-N
XLogP3.41
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide (CID 3000497) is 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2ccc(COc3ccc(/C(N)=N/[H])cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is CMQUKOACSUWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-21(24)17-5-9-19(10-6-17)27-13-15-1-2-16(4-3-15)14-28-20-11-7-18(8-12-20)22(25)26/h1-12H,13-14H2,(H3,23,24)(H3,25,26).
What are the key properties of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 374.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 3000497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).