N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

C26H23ClN4O4 — CID 4561715

IUPACN'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23ClN4O4/c1-2-34-23-10-8-22(9-11-23)30-25(32)14-26(33)31-29-16-20-13-21(27)7-12-24(20)35-17-19-5-3-18(15-28)4-6-19/h3-13,16H,2,14,17H2,1H3,(H,30,32)(H,31,33)
InChIKeyQCCZAJLTILGDOI-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.67
Rot. Bonds10

About N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide

N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 4561715) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
PubChem CID4561715
Molecular FormulaC26H23ClN4O4
Molecular Weight490.95 g/mol
Exact Mass490.14
IUPAC NameN'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23ClN4O4/c1-2-34-23-10-8-22(9-11-23)30-25(32)14-26(33)31-29-16-20-13-21(27)7-12-24(20)35-17-19-5-3-18(15-28)4-6-19/h3-13,16H,2,14,17H2,1H3,(H,30,32)(H,31,33)
InChIKeyQCCZAJLTILGDOI-UHFFFAOYSA-N
XLogP4.67
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246365
N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 4044736
N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3580196
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3656998
N-(4-ethoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4561777
N-[(E)-[5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246364
N'-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 3274983
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N'-[(5-chloro-2-propoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4011223
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3903944
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4527998

Frequently Asked Questions

What is the IUPAC name of N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The IUPAC name of N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 4561715) is N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide.
What is the SMILES notation for N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The canonical SMILES for N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)cc1.
What is the InChIKey of N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The InChIKey is QCCZAJLTILGDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c1-2-34-23-10-8-22(9-11-23)30-25(32)14-26(33)31-29-16-20-13-21(27)7-12-24(20)35-17-19-5-3-18(15-28)4-6-19/h3-13,16H,2,14,17H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 490.95 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 4561715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).