N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide

C39H53N3O5 — CID 136638093

IUPACN-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccc(OC)cc1)c1ccc(OCC(CC)CCCC)cc1O)c1ccc(OCC(CC)CCCC)cc1O
InChIInChI=1S/C39H53N3O5/c1-7-11-13-28(9-3)25-46-32-19-21-34(36(43)23-32)27(5)41-39(42-38(40)30-15-17-31(45-6)18-16-30)35-22-20-33(24-37(35)44)47-26-29(10-4)14-12-8-2/h15-24,28-29,43-44H,5,7-14,25-26H2,1-4,6H3,(H2,40,41,42)
InChIKeyNPFJMTNBOPRUNL-UHFFFAOYSA-N
MW643.87 g/mol
LogP9.12
Rot. Bonds19

About N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide

N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide (PubChem CID 136638093) has the molecular formula C39H53N3O5 and a molecular weight of 643.87 g/mol. Its IUPAC name is N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide
PubChem CID136638093
Molecular FormulaC39H53N3O5
Molecular Weight643.87 g/mol
Exact Mass643.40
IUPAC NameN-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccc(OC)cc1)c1ccc(OCC(CC)CCCC)cc1O)c1ccc(OCC(CC)CCCC)cc1O
InChIInChI=1S/C39H53N3O5/c1-7-11-13-28(9-3)25-46-32-19-21-34(36(43)23-32)27(5)41-39(42-38(40)30-15-17-31(45-6)18-16-30)35-22-20-33(24-37(35)44)47-26-29(10-4)14-12-8-2/h15-24,28-29,43-44H,5,7-14,25-26H2,1-4,6H3,(H2,40,41,42)
InChIKeyNPFJMTNBOPRUNL-UHFFFAOYSA-N
XLogP9.12
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide
CID 89282038
4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide
CID 143243596
4-(2-ethylhexoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277300
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
CID 81303744
5-[(2S)-2-ethylhexoxy]-2-[4-[3-[(2S)-2-ethylhexoxy]-5-hydroxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 137066045
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 76917560
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016

Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide?
The IUPAC name of N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide (CID 136638093) is N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide.
What is the SMILES notation for N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide?
The canonical SMILES for N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide is C=C(/N=C(\N=C(/N)c1ccc(OC)cc1)c1ccc(OCC(CC)CCCC)cc1O)c1ccc(OCC(CC)CCCC)cc1O.
What is the InChIKey of N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide?
The InChIKey is NPFJMTNBOPRUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O5/c1-7-11-13-28(9-3)25-46-32-19-21-34(36(43)23-32)27(5)41-39(42-38(40)30-15-17-31(45-6)18-16-30)35-22-20-33(24-37(35)44)47-26-29(10-4)14-12-8-2/h15-24,28-29,43-44H,5,7-14,25-26H2,1-4,6H3,(H2,40,41,42).
What are the key properties of N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide?
N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide has a molecular weight of 643.87 g/mol, XLogP of 9.12, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide is sourced from PubChem (CID 136638093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).