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

C23H26N4O2 — CID 161112303

IUPAC4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
SMILESC.[H]/N=C(\N)c1ccc(OCc2ccc(COc3ccc(/C(N)=N/[H])cc3)cc2)cc1
InChIInChI=1S/C22H22N4O2.CH4/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);1H4
InChIKeyUJVVTTNCZHQRHS-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.05
Rot. Bonds8

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

4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane (PubChem CID 161112303) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane.

Molecular Properties

Compound Name4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
PubChem CID161112303
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
SMILESC.[H]/N=C(\N)c1ccc(OCc2ccc(COc3ccc(/C(N)=N/[H])cc3)cc2)cc1
InChIInChI=1S/C22H22N4O2.CH4/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);1H4
InChIKeyUJVVTTNCZHQRHS-UHFFFAOYSA-N
XLogP4.05
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.05
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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Related Compounds

3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[(3-chloro-4-fluorophenyl)methoxy]benzenecarboximidamide
CID 103038182
4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
CID 160987111
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
CID 157409962
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636840
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-yloxyphenyl]methoxy]benzenecarboximidamide
CID 159866014

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane?
The IUPAC name of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane (CID 161112303) is 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane.
What is the SMILES notation for 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane?
The canonical SMILES for 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane is C.[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;methane?
The InChIKey is UJVVTTNCZHQRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.CH4/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);1H4.
What are the key properties of 4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane?
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane has a molecular weight of 390.49 g/mol, XLogP of 4.05, 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;methane is sourced from PubChem (CID 161112303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).