N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide

C29H30N4O4 — CID 4230804

IUPACN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
SMILESCc1ccccc1OCC(=O)NC(C(=O)NN=Cc1ccc(OCc2ccccc2C#N)cc1)C(C)C
InChIInChI=1S/C29H30N4O4/c1-20(2)28(32-27(34)19-37-26-11-7-4-8-21(26)3)29(35)33-31-17-22-12-14-25(15-13-22)36-18-24-10-6-5-9-23(24)16-30/h4-15,17,20,28H,18-19H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyXZVCKKKUIMZUML-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.12
Rot. Bonds11

About N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide

N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide (PubChem CID 4230804) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
PubChem CID4230804
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
SMILESCc1ccccc1OCC(=O)NC(C(=O)NN=Cc1ccc(OCc2ccccc2C#N)cc1)C(C)C
InChIInChI=1S/C29H30N4O4/c1-20(2)28(32-27(34)19-37-26-11-7-4-8-21(26)3)29(35)33-31-17-22-12-14-25(15-13-22)36-18-24-10-6-5-9-23(24)16-30/h4-15,17,20,28H,18-19H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyXZVCKKKUIMZUML-UHFFFAOYSA-N
XLogP4.12
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.12
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-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5109215
N-[(E)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365396
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-[[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 11838881
N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4312396
N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3945288
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 4561831
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3479294
4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 784771

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide?
The IUPAC name of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide (CID 4230804) is N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide is Cc1ccccc1OCC(=O)NC(C(=O)NN=Cc1ccc(OCc2ccccc2C#N)cc1)C(C)C.
What is the InChIKey of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide?
The InChIKey is XZVCKKKUIMZUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-20(2)28(32-27(34)19-37-26-11-7-4-8-21(26)3)29(35)33-31-17-22-12-14-25(15-13-22)36-18-24-10-6-5-9-23(24)16-30/h4-15,17,20,28H,18-19H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide?
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide has a molecular weight of 498.58 g/mol, XLogP of 4.12, 11 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]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 4230804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).