2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C18H25N5O5 — CID 72980153

IUPAC2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1CON=C(C)C(=NOC)C(C)=NOC
InChIInChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)
InChIKeyJHIPUJPTQJYEQK-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.70
Rot. Bonds10

About 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 72980153) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID72980153
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1CON=C(C)C(=NOC)C(C)=NOC
InChIInChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)
InChIKeyJHIPUJPTQJYEQK-UHFFFAOYSA-N
XLogP1.70
TPSA115.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 72980153) is 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1CON=C(C)C(=NOC)C(C)=NOC.
What is the InChIKey of 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is JHIPUJPTQJYEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24).
What are the key properties of 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 391.43 g/mol, XLogP of 1.70, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,4-bis(methoxyimino)pentan-2-ylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 72980153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).