N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C28H28N4O4 — CID 5109215

IUPACN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2ccc(OCc3ccccc3C#N)cc2)C(C)C)cc1
InChIInChI=1S/C28H28N4O4/c1-19(2)26(27(33)31-23-10-14-24(35-3)15-11-23)28(34)32-30-17-20-8-12-25(13-9-20)36-18-22-7-5-4-6-21(22)16-29/h4-15,17,19,26H,18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyAMAJYUZNLDHNDW-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.51
Rot. Bonds10

About N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 5109215) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
PubChem CID5109215
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC NameN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
SMILESCOc1ccc(NC(=O)C(C(=O)NN=Cc2ccc(OCc3ccccc3C#N)cc2)C(C)C)cc1
InChIInChI=1S/C28H28N4O4/c1-19(2)26(27(33)31-23-10-14-24(35-3)15-11-23)28(34)32-30-17-20-8-12-25(13-9-20)36-18-22-7-5-4-6-21(22)16-29/h4-15,17,19,26H,18H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyAMAJYUZNLDHNDW-UHFFFAOYSA-N
XLogP4.51
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.51
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-(4-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylpropanediamide
CID 3459143
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(4-propan-2-ylphenyl)methylideneamino]propanediamide
CID 4253817
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
N-[[4-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5134228
N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365396
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
N-[(3,4-diethoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3965802
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 4230804
N-[(3-butoxyphenyl)methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 4027713
N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide
CID 4987126
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 4561831
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-prop-2-enoxyphenyl)methylideneamino]propanediamide
CID 4683985

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 5109215) is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.
What is the SMILES notation for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The canonical SMILES for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is COc1ccc(NC(=O)C(C(=O)NN=Cc2ccc(OCc3ccccc3C#N)cc2)C(C)C)cc1.
What is the InChIKey of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
The InChIKey is AMAJYUZNLDHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19(2)26(27(33)31-23-10-14-24(35-3)15-11-23)28(34)32-30-17-20-8-12-25(13-9-20)36-18-22-7-5-4-6-21(22)16-29/h4-15,17,19,26H,18H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 484.56 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 5109215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).