3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide

C27H25N3O2 — CID 143028132

IUPAC3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cccc3c(OCc4cccc(/C(C)=N/[H])c4)cccc23)c1
InChIInChI=1S/C27H25N3O2/c1-18(28)21-8-2-6-19(14-21)16-31-25-12-4-11-24-23(25)10-5-13-26(24)32-17-20-7-3-9-22(15-20)27(29)30/h2-15,28H,16-17H2,1H3,(H3,29,30)/b28-18+
InChIKeyLNJLMJXNKUTRLB-MTDXEUNCSA-N
MW423.52 g/mol
LogP5.67
Rot. Bonds8

About 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide

3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide (PubChem CID 143028132) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
PubChem CID143028132
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2cccc3c(OCc4cccc(/C(C)=N/[H])c4)cccc23)c1
InChIInChI=1S/C27H25N3O2/c1-18(28)21-8-2-6-19(14-21)16-31-25-12-4-11-24-23(25)10-5-13-26(24)32-17-20-7-3-9-22(15-20)27(29)30/h2-15,28H,16-17H2,1H3,(H3,29,30)/b28-18+
InChIKeyLNJLMJXNKUTRLB-MTDXEUNCSA-N
XLogP5.67
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.67
H-Bond Donors ≤ 53
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-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
CID 63216529
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107712654
3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
3-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24709656
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685
3-(quinolin-8-yloxymethyl)benzenecarboximidamide;hydrochloride
CID 82253720
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide (CID 143028132) is 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2cccc3c(OCc4cccc(/C(C)=N/[H])c4)cccc23)c1.
What is the InChIKey of 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide?
The InChIKey is LNJLMJXNKUTRLB-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-18(28)21-8-2-6-19(14-21)16-31-25-12-4-11-24-23(25)10-5-13-26(24)32-17-20-7-3-9-22(15-20)27(29)30/h2-15,28H,16-17H2,1H3,(H3,29,30)/b28-18+.
What are the key properties of 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide?
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide has a molecular weight of 423.52 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 143028132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).