N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide

C22H27N3O4 — CID 4116439

IUPACN'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
SMILESCCCOc1ccc(C=NNC(=O)C(=O)NC(C)c2ccccc2)cc1OCC
InChIInChI=1S/C22H27N3O4/c1-4-13-29-19-12-11-17(14-20(19)28-5-2)15-23-25-22(27)21(26)24-16(3)18-9-7-6-8-10-18/h6-12,14-16H,4-5,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJEQDSILJRKJJQB-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.20
Rot. Bonds9

About N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide

N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide (PubChem CID 4116439) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
PubChem CID4116439
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
SMILESCCCOc1ccc(C=NNC(=O)C(=O)NC(C)c2ccccc2)cc1OCC
InChIInChI=1S/C22H27N3O4/c1-4-13-29-19-12-11-17(14-20(19)28-5-2)15-23-25-22(27)21(26)24-16(3)18-9-7-6-8-10-18/h6-12,14-16H,4-5,13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJEQDSILJRKJJQB-UHFFFAOYSA-N
XLogP3.20
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.20
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)-(3,4-diethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8932047
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-propoxyphenyl)methylideneamino]-N-(2-phenylethyl)oxamide
CID 8989116
N'-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8931482
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
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'-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900767
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327

Frequently Asked Questions

What is the IUPAC name of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide?
The IUPAC name of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide (CID 4116439) is N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide.
What is the SMILES notation for N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide?
The canonical SMILES for N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide is CCCOc1ccc(C=NNC(=O)C(=O)NC(C)c2ccccc2)cc1OCC.
What is the InChIKey of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide?
The InChIKey is JEQDSILJRKJJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-13-29-19-12-11-17(14-20(19)28-5-2)15-23-25-22(27)21(26)24-16(3)18-9-7-6-8-10-18/h6-12,14-16H,4-5,13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide?
N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide has a molecular weight of 397.48 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide is sourced from PubChem (CID 4116439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).