4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide

C25H28N4O4 — CID 157208014

IUPAC4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(C)cc(OCc3ccc(/C(N)=N/[H])cc3OC)c2)c(OC)c1
InChIInChI=1S/C25H28N4O4/c1-15-8-20(32-13-18-6-4-16(24(26)27)10-22(18)30-2)12-21(9-15)33-14-19-7-5-17(25(28)29)11-23(19)31-3/h4-12H,13-14H2,1-3H3,(H3,26,27)(H3,28,29)
InChIKeyAROKBBYIPDNRBI-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.74
Rot. Bonds10

About 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide

4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide (PubChem CID 157208014) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide
PubChem CID157208014
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COc2cc(C)cc(OCc3ccc(/C(N)=N/[H])cc3OC)c2)c(OC)c1
InChIInChI=1S/C25H28N4O4/c1-15-8-20(32-13-18-6-4-16(24(26)27)10-22(18)30-2)12-21(9-15)33-14-19-7-5-17(25(28)29)11-23(19)31-3/h4-12H,13-14H2,1-3H3,(H3,26,27)(H3,28,29)
InChIKeyAROKBBYIPDNRBI-UHFFFAOYSA-N
XLogP3.74
TPSA136.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-fluoro-4-[(2-methoxy-5-methylphenyl)methoxy]benzenecarboximidamide
CID 107666516
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
4-[(4-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483678
4-[(4-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483676
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679
4-[(2,5-dimethylphenyl)methoxy]benzenecarboximidamide
CID 61481990
3-[(2-bromo-5-methoxyphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657260
3-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107666555
3-[(5-chloro-2-methoxyphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657180
4-[(2,6-dimethoxyphenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82253903
3-[(3,5-dimethylphenyl)methoxy]-4-methylbenzenecarboximidamide
CID 107657148
4-[(2-chloro-5-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483760

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide?
The IUPAC name of 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide (CID 157208014) is 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide?
The canonical SMILES for 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(COc2cc(C)cc(OCc3ccc(/C(N)=N/[H])cc3OC)c2)c(OC)c1.
What is the InChIKey of 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide?
The InChIKey is AROKBBYIPDNRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15-8-20(32-13-18-6-4-16(24(26)27)10-22(18)30-2)12-21(9-15)33-14-19-7-5-17(25(28)29)11-23(19)31-3/h4-12H,13-14H2,1-3H3,(H3,26,27)(H3,28,29).
What are the key properties of 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide?
4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide has a molecular weight of 448.52 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carbamimidoyl-2-methoxyphenyl)methoxy]-5-methylphenoxy]methyl]-3-methoxybenzenecarboximidamide is sourced from PubChem (CID 157208014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).