N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide

C28H34N4O3 — CID 6307814

IUPACN'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
SMILESCCCCCCOc1ccc(/C=N/N/C(=N/c2ccc(OCC)cc2)c2ccccn2)cc1OC
InChIInChI=1S/C28H34N4O3/c1-4-6-7-10-19-35-26-17-12-22(20-27(26)33-3)21-30-32-28(25-11-8-9-18-29-25)31-23-13-15-24(16-14-23)34-5-2/h8-9,11-18,20-21H,4-7,10,19H2,1-3H3,(H,31,32)/b30-21+
InChIKeyUKNHWJLQTVWYOL-MWAVMZGNSA-N
MW474.61 g/mol
LogP6.15
Rot. Bonds13

About N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide

N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide (PubChem CID 6307814) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
PubChem CID6307814
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
SMILESCCCCCCOc1ccc(/C=N/N/C(=N/c2ccc(OCC)cc2)c2ccccn2)cc1OC
InChIInChI=1S/C28H34N4O3/c1-4-6-7-10-19-35-26-17-12-22(20-27(26)33-3)21-30-32-28(25-11-8-9-18-29-25)31-23-13-15-24(16-14-23)34-5-2/h8-9,11-18,20-21H,4-7,10,19H2,1-3H3,(H,31,32)/b30-21+
InChIKeyUKNHWJLQTVWYOL-MWAVMZGNSA-N
XLogP6.15
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenylquinoline-2-carboximidamide
CID 5120507
4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 6307723
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1,3-benzothiazole-2-carboximidamide
CID 5229039
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276625
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-N'-(4-methylphenyl)-1,3-benzothiazole-2-carboximidamide
CID 6276623
N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 135659530
methyl N-[(Z)-(4-butoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 9075566
N'-(2,6-dibromo-4-methylphenyl)-N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]quinoline-2-carboximidamide
CID 4659164
[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110536766
[(4-hexoxy-3-methoxyphenyl)methylideneamino]urea
CID 84903812
[(E)-(4-hexadecoxy-3-methoxyphenyl)methylideneamino]urea
CID 10812700

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide?
The IUPAC name of N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide (CID 6307814) is N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide.
What is the SMILES notation for N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide?
The canonical SMILES for N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide is CCCCCCOc1ccc(/C=N/N/C(=N/c2ccc(OCC)cc2)c2ccccn2)cc1OC.
What is the InChIKey of N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide?
The InChIKey is UKNHWJLQTVWYOL-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-4-6-7-10-19-35-26-17-12-22(20-27(26)33-3)21-30-32-28(25-11-8-9-18-29-25)31-23-13-15-24(16-14-23)34-5-2/h8-9,11-18,20-21H,4-7,10,19H2,1-3H3,(H,31,32)/b30-21+.
What are the key properties of N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide?
N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide has a molecular weight of 474.61 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide is sourced from PubChem (CID 6307814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).