4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide

C22H25N3O4 — CID 55719091

IUPAC4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C22H25N3O4/c1-15(2)22(27)25-18-7-4-6-17(13-18)24-21(26)8-5-11-29-19-10-9-16(14-23)12-20(19)28-3/h4,6-7,9-10,12-13,15H,5,8,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVMWPOWJVROQGGQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.96
Rot. Bonds9

About 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide

4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide (PubChem CID 55719091) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
PubChem CID55719091
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C22H25N3O4/c1-15(2)22(27)25-18-7-4-6-17(13-18)24-21(26)8-5-11-29-19-10-9-16(14-23)12-20(19)28-3/h4,6-7,9-10,12-13,15H,5,8,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyVMWPOWJVROQGGQ-UHFFFAOYSA-N
XLogP3.96
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyano-2-methoxyphenoxy)-N-[3-(difluoromethoxy)phenyl]butanamide
CID 55742192
4-(4-cyano-2-methoxyphenoxy)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55712515
4-(4-cyano-2-methoxyphenoxy)-N-[3-(cyclopropylmethoxymethyl)phenyl]butanamide
CID 48585204
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895
4-(4-cyano-2-methoxyphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 78789106
4-(4-cyano-2-methoxyphenoxy)-N-(1-phenylpyrazol-4-yl)butanamide
CID 60590949
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285
4-(4-cyano-2-methoxyphenoxy)-N-(1H-pyrazol-5-yl)butanamide
CID 47835221
(2R)-N-(3-bromophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 8978416
(2R)-N-(3-acetylphenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757274
N-[1-(4-chlorophenyl)ethyl]-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55713615

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide?
The IUPAC name of 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide (CID 55719091) is 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide.
What is the SMILES notation for 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide?
The canonical SMILES for 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide is COc1cc(C#N)ccc1OCCCC(=O)Nc1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide?
The InChIKey is VMWPOWJVROQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(2)22(27)25-18-7-4-6-17(13-18)24-21(26)8-5-11-29-19-10-9-16(14-23)12-20(19)28-3/h4,6-7,9-10,12-13,15H,5,8,11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide?
4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide has a molecular weight of 395.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide is sourced from PubChem (CID 55719091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).