N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide

C27H26N4O4 — CID 5160185

IUPACN'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccccc2OCc2ccccc2C#N)cc1
InChIInChI=1S/C27H26N4O4/c1-2-34-24-13-11-23(12-14-24)30-26(32)15-16-27(33)31-29-18-21-8-5-6-10-25(21)35-19-22-9-4-3-7-20(22)17-28/h3-14,18H,2,15-16,19H2,1H3,(H,30,32)(H,31,33)
InChIKeyQVVVYYGJVIAQBX-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.40
Rot. Bonds11

About N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide

N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide (PubChem CID 5160185) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide
PubChem CID5160185
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccccc2OCc2ccccc2C#N)cc1
InChIInChI=1S/C27H26N4O4/c1-2-34-24-13-11-23(12-14-24)30-26(32)15-16-27(33)31-29-18-21-8-5-6-10-25(21)35-19-22-9-4-3-7-20(22)17-28/h3-14,18H,2,15-16,19H2,1H3,(H,30,32)(H,31,33)
InChIKeyQVVVYYGJVIAQBX-UHFFFAOYSA-N
XLogP4.40
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 3451254
N-(4-ethoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4561777
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4015563
N-[3-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3471807
N'-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4989945
N-(4-methylphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3289635
N-(4-fluorophenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 4542662
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
CID 4039203
2-(4-ethoxyanilino)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6118655
N'-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 5244595
2-[4-(4-cyanophenyl)phenoxy]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 42992132
N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659078

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The IUPAC name of N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide (CID 5160185) is N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide.
What is the SMILES notation for N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The canonical SMILES for N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide is CCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccccc2OCc2ccccc2C#N)cc1.
What is the InChIKey of N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
The InChIKey is QVVVYYGJVIAQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-2-34-24-13-11-23(12-14-24)30-26(32)15-16-27(33)31-29-18-21-8-5-6-10-25(21)35-19-22-9-4-3-7-20(22)17-28/h3-14,18H,2,15-16,19H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide?
N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide has a molecular weight of 470.53 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)butanediamide is sourced from PubChem (CID 5160185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).