4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide

C26H27ClN2O4 — CID 4176982

IUPAC4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
SMILESCOc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H27ClN2O4/c1-19-15-22(27)11-13-23(19)32-14-6-9-26(30)29-28-17-21-10-12-24(25(16-21)31-2)33-18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17H,6,9,14,18H2,1-2H3,(H,29,30)
InChIKeyZHVNBEASRKKDTQ-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.55
Rot. Bonds11

About 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide

4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide (PubChem CID 4176982) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
PubChem CID4176982
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
SMILESCOc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C26H27ClN2O4/c1-19-15-22(27)11-13-23(19)32-14-6-9-26(30)29-28-17-21-10-12-24(25(16-21)31-2)33-18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17H,6,9,14,18H2,1-2H3,(H,29,30)
InChIKeyZHVNBEASRKKDTQ-UHFFFAOYSA-N
XLogP5.55
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
4-(4-chloro-2-methylphenoxy)-N-[(3-hydroxyphenyl)methylideneamino]butanamide
CID 5083065
2-(4-chlorophenoxy)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6023296
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
4-chloro-N-[2-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3285591
4-(4-chloro-2-methylphenoxy)-N-[(4-fluorophenyl)methylideneamino]butanamide
CID 4658763
2-(2,6-dimethylanilino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3726528
N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 6874166
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
2-fluoro-N-[3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3450475
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4636100
2-(4-chloro-2-methylphenoxy)-N-[(4-methoxy-3-methylphenyl)methylideneamino]acetamide
CID 4980388

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide (CID 4176982) is 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide is COc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2C)ccc1OCc1ccccc1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide?
The InChIKey is ZHVNBEASRKKDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-19-15-22(27)11-13-23(19)32-14-6-9-26(30)29-28-17-21-10-12-24(25(16-21)31-2)33-18-20-7-4-3-5-8-20/h3-5,7-8,10-13,15-17H,6,9,14,18H2,1-2H3,(H,29,30).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide has a molecular weight of 466.97 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 4176982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).