4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide

C43H56N4O3 — CID 143243596

IUPAC4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccnn1-c1ccccc1)c1ccc(OCC(CC)CCCC)cc1C)c1ccc(OCC(CC)CCCC)cc1O
InChIInChI=1S/C43H56N4O3/c1-8-12-17-34(10-3)29-49-37-21-23-39(31(5)27-37)43(46-33(7)41-25-26-44-47(41)36-19-15-14-16-20-36)45-32(6)40-24-22-38(28-42(40)48)50-30-35(11-4)18-13-9-2/h14-16,19-28,34-35,48H,6,8-13,17-18,29-30H2,1-5,7H3/b45-43-,46-33+
InChIKeyMWDNQKNITQOTNX-JNDOBKIZSA-N
MW676.95 g/mol
LogP11.00
Rot. Bonds19

About 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide

4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide (PubChem CID 143243596) has the molecular formula C43H56N4O3 and a molecular weight of 676.95 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide
PubChem CID143243596
Molecular FormulaC43H56N4O3
Molecular Weight676.95 g/mol
Exact Mass676.44
IUPAC Name4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccnn1-c1ccccc1)c1ccc(OCC(CC)CCCC)cc1C)c1ccc(OCC(CC)CCCC)cc1O
InChIInChI=1S/C43H56N4O3/c1-8-12-17-34(10-3)29-49-37-21-23-39(31(5)27-37)43(46-33(7)41-25-26-44-47(41)36-19-15-14-16-20-36)45-32(6)40-24-22-38(28-42(40)48)50-30-35(11-4)18-13-9-2/h14-16,19-28,34-35,48H,6,8-13,17-18,29-30H2,1-5,7H3/b45-43-,46-33+
InChIKeyMWDNQKNITQOTNX-JNDOBKIZSA-N
XLogP11.00
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.95
LogP ≤ 511.00
H-Bond Donors ≤ 51
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

N-[amino-(4-methoxyphenyl)methylidene]-4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-hydroxybenzenecarboximidamide
CID 136638093
N-[amino-(4-ethylphenyl)methylidene]-2,4-bis(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]benzenecarboximidamide
CID 89282038
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353
4-(2-ethylhexoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277300
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
lithium benzoyl-[4-(2-ethylhexoxy)-2-methylphenyl]phosphanide
CID 141016907
2-[4-(2-ethylhexoxy)-2-methylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 58830701
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-(2-ethylhexoxy)-2-fluoro-1-methylbenzene
CID 107171247
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
10-[4-(2-ethylhexoxy)phenyl]phenoxazine
CID 59130069
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide?
The IUPAC name of 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide (CID 143243596) is 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide.
What is the SMILES notation for 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide?
The canonical SMILES for 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccnn1-c1ccccc1)c1ccc(OCC(CC)CCCC)cc1C)c1ccc(OCC(CC)CCCC)cc1O.
What is the InChIKey of 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide?
The InChIKey is MWDNQKNITQOTNX-JNDOBKIZSA-N. The full InChI is InChI=1S/C43H56N4O3/c1-8-12-17-34(10-3)29-49-37-21-23-39(31(5)27-37)43(46-33(7)41-25-26-44-47(41)36-19-15-14-16-20-36)45-32(6)40-24-22-38(28-42(40)48)50-30-35(11-4)18-13-9-2/h14-16,19-28,34-35,48H,6,8-13,17-18,29-30H2,1-5,7H3/b45-43-,46-33+.
What are the key properties of 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide?
4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide has a molecular weight of 676.95 g/mol, XLogP of 11.00, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-N'-[1-[4-(2-ethylhexoxy)-2-hydroxyphenyl]ethenyl]-2-methyl-N-[1-(2-phenylpyrazol-3-yl)ethylidene]benzenecarboximidamide is sourced from PubChem (CID 143243596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).