2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide

C13H16ClN3O — CID 169366965

IUPAC2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
SMILESCc1c(/N=C(/N)CCl)cccc1N1CCCC1=O
InChIInChI=1S/C13H16ClN3O/c1-9-10(16-12(15)8-14)4-2-5-11(9)17-7-3-6-13(17)18/h2,4-5H,3,6-8H2,1H3,(H2,15,16)
InChIKeyGEVFCWRTTBFYLS-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.35
Rot. Bonds3

About 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide

2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide (PubChem CID 169366965) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
PubChem CID169366965
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
SMILESCc1c(/N=C(/N)CCl)cccc1N1CCCC1=O
InChIInChI=1S/C13H16ClN3O/c1-9-10(16-12(15)8-14)4-2-5-11(9)17-7-3-6-13(17)18/h2,4-5H,3,6-8H2,1H3,(H2,15,16)
InChIKeyGEVFCWRTTBFYLS-UHFFFAOYSA-N
XLogP2.35
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
CID 169367009
1-(3-iodo-2-methylphenyl)pyrrolidin-2-one
CID 130498002
1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 69199779
1-(3-amino-2,4-dimethylphenyl)pyrrolidin-2-one
CID 12833278
1-(2-hydroxyphenyl)pyrrolidin-2-one
CID 695303
methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
CID 169362300
3-(2-oxopyrrolidin-1-yl)-2-propylbenzoic acid
CID 90425486
2-fluoro-6-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
CID 43581062
1-(3-chloro-2-methylphenyl)-1,5-diazocan-2-one
CID 117014427
1-(2-hydroxy-3-prop-2-enylphenyl)pyrrolidin-2-one
CID 70514699
2-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 67117839
2,2-diethyl-4-[2-methyl-3-(2-oxopyrrolidin-1-yl)anilino]-4-oxobutanoic acid
CID 154794967

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide (CID 169366965) is 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide is Cc1c(/N=C(/N)CCl)cccc1N1CCCC1=O.
What is the InChIKey of 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
The InChIKey is GEVFCWRTTBFYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-10(16-12(15)8-14)4-2-5-11(9)17-7-3-6-13(17)18/h2,4-5H,3,6-8H2,1H3,(H2,15,16).
What are the key properties of 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide has a molecular weight of 265.74 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide is sourced from PubChem (CID 169366965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).