N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide

C12H18N4O3 — CID 4020093

IUPACN'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCOCCn1c(C)cc(C=NNC(=O)C(N)=O)c1C
InChIInChI=1S/C12H18N4O3/c1-8-6-10(7-14-15-12(18)11(13)17)9(2)16(8)4-5-19-3/h6-7H,4-5H2,1-3H3,(H2,13,17)(H,15,18)
InChIKeyZLPYUMBIVJOZRY-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.31
Rot. Bonds5

About N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide

N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (PubChem CID 4020093) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
PubChem CID4020093
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCOCCn1c(C)cc(C=NNC(=O)C(N)=O)c1C
InChIInChI=1S/C12H18N4O3/c1-8-6-10(7-14-15-12(18)11(13)17)9(2)16(8)4-5-19-3/h6-7H,4-5H2,1-3H3,(H2,13,17)(H,15,18)
InChIKeyZLPYUMBIVJOZRY-UHFFFAOYSA-N
XLogP-0.31
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.31
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

4-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3313861
1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 5021371
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3430156
N-[(Z)-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 30238170
2-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
CID 3249979
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phthalazin-1-amine
CID 6795834
N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
N'-[(Z)-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 6040057
N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]oxamide
CID 6907755
3-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3679250
5-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3899260
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (CID 4020093) is N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is COCCn1c(C)cc(C=NNC(=O)C(N)=O)c1C.
What is the InChIKey of N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is ZLPYUMBIVJOZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-6-10(7-14-15-12(18)11(13)17)9(2)16(8)4-5-19-3/h6-7H,4-5H2,1-3H3,(H2,13,17)(H,15,18).
What are the key properties of N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 266.30 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 4020093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).