N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

C25H24ClN3O3 — CID 126011325

IUPACN-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
SMILESCCOc1ccc(Cl)cc1/C=N\NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClN3O3/c1-2-32-23-14-13-21(26)15-20(23)17-27-29-24(30)16-22(18-9-5-3-6-10-18)28-25(31)19-11-7-4-8-12-19/h3-15,17,22H,2,16H2,1H3,(H,28,31)(H,29,30)/b27-17-/t22-/m0/s1
InChIKeyYECQKNQGTHICFC-NWUVQHAMSA-N
MW449.94 g/mol
LogP4.75
Rot. Bonds9

About N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide

N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 126011325) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
PubChem CID126011325
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC NameN-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
SMILESCCOc1ccc(Cl)cc1/C=N\NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24ClN3O3/c1-2-32-23-14-13-21(26)15-20(23)17-27-29-24(30)16-22(18-9-5-3-6-10-18)28-25(31)19-11-7-4-8-12-19/h3-15,17,22H,2,16H2,1H3,(H,28,31)(H,29,30)/b27-17-/t22-/m0/s1
InChIKeyYECQKNQGTHICFC-NWUVQHAMSA-N
XLogP4.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931357
N-[(1S)-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120742
2-anilino-N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]acetamide
CID 126382035
N-[(1S)-3-[(2Z)-2-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 126010436
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126055864
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098
N-[(1S)-3-[(2Z)-2-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127342
N-[(1R)-3-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137120747
N-[1-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 4045134
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide (CID 126011325) is N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is CCOc1ccc(Cl)cc1/C=N\NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is YECQKNQGTHICFC-NWUVQHAMSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-2-32-23-14-13-21(26)15-20(23)17-27-29-24(30)16-22(18-9-5-3-6-10-18)28-25(31)19-11-7-4-8-12-19/h3-15,17,22H,2,16H2,1H3,(H,28,31)(H,29,30)/b27-17-/t22-/m0/s1.
What are the key properties of N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide?
N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 449.94 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(2Z)-2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 126011325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).