N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide

C21H25N3O4 — CID 8932047

IUPACN'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C21H25N3O4/c1-4-27-18-12-11-16(13-19(18)28-5-2)14-22-24-21(26)20(25)23-15(3)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b22-14-/t15-/m0/s1
InChIKeyQIFLDLCDCHTOII-HSMAQGNYSA-N
MW383.45 g/mol
LogP2.81
Rot. Bonds8

About N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide

N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide (PubChem CID 8932047) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
PubChem CID8932047
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
SMILESCCOc1ccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C21H25N3O4/c1-4-27-18-12-11-16(13-19(18)28-5-2)14-22-24-21(26)20(25)23-15(3)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b22-14-/t15-/m0/s1
InChIKeyQIFLDLCDCHTOII-HSMAQGNYSA-N
XLogP2.81
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.81
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'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 4116439
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8990088
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8901068
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897754
N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 40977454
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900767
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931482
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 8931487
N'-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931357
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900503

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The IUPAC name of N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide (CID 8932047) is N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide.
What is the SMILES notation for N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The canonical SMILES for N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide is CCOc1ccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1OCC.
What is the InChIKey of N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
The InChIKey is QIFLDLCDCHTOII-HSMAQGNYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-27-18-12-11-16(13-19(18)28-5-2)14-22-24-21(26)20(25)23-15(3)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b22-14-/t15-/m0/s1.
What are the key properties of N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide?
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide has a molecular weight of 383.45 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide is sourced from PubChem (CID 8932047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).