4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide

C20H23ClN2O2 — CID 9408975

IUPAC4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O2/c1-4-14(2)15(3)22-23-20(24)17-7-5-16(6-8-17)13-25-19-11-9-18(21)10-12-19/h5-12,14H,4,13H2,1-3H3,(H,23,24)/b22-15-/t14-/m0/s1
InChIKeyHAAZJLGZINQPCR-LWOZTNPUSA-N
MW358.87 g/mol
LogP5.07
Rot. Bonds7

About 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide

4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide (PubChem CID 9408975) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
PubChem CID9408975
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O2/c1-4-14(2)15(3)22-23-20(24)17-7-5-16(6-8-17)13-25-19-11-9-18(21)10-12-19/h5-12,14H,4,13H2,1-3H3,(H,23,24)/b22-15-/t14-/m0/s1
InChIKeyHAAZJLGZINQPCR-LWOZTNPUSA-N
XLogP5.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)ethylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 171131786
N-[(Z)-1-(2,4-dichlorophenyl)ethylideneamino]-4-[(4-ethoxyphenoxy)methyl]benzamide
CID 6027125
4-ethoxy-N-(3-methylbutan-2-ylideneamino)benzamide
CID 4315276
N-[1-(4-chlorophenyl)ethylideneamino]-4-(2-methylpropoxy)benzamide
CID 4930013
butan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186264
4-[(4-chlorophenyl)methoxy]-N-(cyclododecylideneamino)benzamide
CID 162787095
N-[(Z)-1-(5-amino-3-methyl-1,2-thiazol-4-yl)ethylideneamino]-4-[(4-chlorophenoxy)methyl]benzamide
CID 9392764
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169613
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
N'-butanoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 24536714
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide (CID 9408975) is 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide is CC[C@H](C)/C(C)=N\NC(=O)c1ccc(COc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
The InChIKey is HAAZJLGZINQPCR-LWOZTNPUSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-4-14(2)15(3)22-23-20(24)17-7-5-16(6-8-17)13-25-19-11-9-18(21)10-12-19/h5-12,14H,4,13H2,1-3H3,(H,23,24)/b22-15-/t14-/m0/s1.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide has a molecular weight of 358.87 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide is sourced from PubChem (CID 9408975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).