N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide

C15H18ClN3O5 — CID 135628659

IUPACN'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc(Cl)c1O
InChIInChI=1S/C15H18ClN3O5/c1-23-12-6-9(5-11(16)13(12)20)7-18-19-15(22)14(21)17-8-10-3-2-4-24-10/h5-7,10,20H,2-4,8H2,1H3,(H,17,21)(H,19,22)/b18-7+
InChIKeyOZPABDJRISOGLX-CNHKJKLMSA-N
MW355.78 g/mol
LogP0.80
Rot. Bonds5

About N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide

N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 135628659) has the molecular formula C15H18ClN3O5 and a molecular weight of 355.78 g/mol. Its IUPAC name is N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide
PubChem CID135628659
Molecular FormulaC15H18ClN3O5
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC NameN'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc(Cl)c1O
InChIInChI=1S/C15H18ClN3O5/c1-23-12-6-9(5-11(16)13(12)20)7-18-19-15(22)14(21)17-8-10-3-2-4-24-10/h5-7,10,20H,2-4,8H2,1H3,(H,17,21)(H,19,22)/b18-7+
InChIKeyOZPABDJRISOGLX-CNHKJKLMSA-N
XLogP0.80
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide (CID 135628659) is N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide is COc1cc(/C=N/NC(=O)C(=O)NCC2CCCO2)cc(Cl)c1O.
What is the InChIKey of N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide?
The InChIKey is OZPABDJRISOGLX-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H18ClN3O5/c1-23-12-6-9(5-11(16)13(12)20)7-18-19-15(22)14(21)17-8-10-3-2-4-24-10/h5-7,10,20H,2-4,8H2,1H3,(H,17,21)(H,19,22)/b18-7+.
What are the key properties of N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide?
N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide has a molecular weight of 355.78 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 135628659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).