N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide

C20H22ClN3O4 — CID 8900767

IUPACN'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClN3O4/c1-4-28-17-11-14(10-16(21)18(17)27-3)12-22-24-20(26)19(25)23-13(2)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,23,25)(H,24,26)/b22-12-/t13-/m0/s1
InChIKeyODOSOWPDGXJHOS-QGNWGPJTSA-N
MW403.87 g/mol
LogP3.07
Rot. Bonds7

About N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide

N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide (PubChem CID 8900767) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
PubChem CID8900767
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC NameN'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClN3O4/c1-4-28-17-11-14(10-16(21)18(17)27-3)12-22-24-20(26)19(25)23-13(2)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,23,25)(H,24,26)/b22-12-/t13-/m0/s1
InChIKeyODOSOWPDGXJHOS-QGNWGPJTSA-N
XLogP3.07
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8932047
N-benzyl-N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8900710
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 4116439
N'-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931357
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498487
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327
2-amino-N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]benzamide
CID 110512074
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
N'-[(Z)-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 9351925

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide (CID 8900767) is N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The InChIKey is ODOSOWPDGXJHOS-QGNWGPJTSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-4-28-17-11-14(10-16(21)18(17)27-3)12-22-24-20(26)19(25)23-13(2)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,23,25)(H,24,26)/b22-12-/t13-/m0/s1.
What are the key properties of N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide has a molecular weight of 403.87 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide is sourced from PubChem (CID 8900767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).