2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide

C13H16ClN3O — CID 169367009

IUPAC2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
SMILESCc1ccc(/N=C(/N)CCl)cc1N1CCCC1=O
InChIInChI=1S/C13H16ClN3O/c1-9-4-5-10(16-12(15)8-14)7-11(9)17-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyHESJWIYLTSTPDT-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.35
Rot. Bonds3

About 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide

2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide (PubChem CID 169367009) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
PubChem CID169367009
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
SMILESCc1ccc(/N=C(/N)CCl)cc1N1CCCC1=O
InChIInChI=1S/C13H16ClN3O/c1-9-4-5-10(16-12(15)8-14)7-11(9)17-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyHESJWIYLTSTPDT-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'-[2-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide
CID 169366965
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
2-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 67117839
3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 54971771
1-(3-amino-2,4-dimethylphenyl)pyrrolidin-2-one
CID 12833278
2-(3-chlorophenyl)-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 100758441
2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
CID 169368563
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
2,2-dimethyl-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 7687770
1-(diaminomethylidene)-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]guanidine
CID 168601988
(1Z)-2-amino-2-imino-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)anilino]ethanimidoyl cyanide
CID 172977627
1-(5-amino-2,3-dimethylphenyl)pyrrolidin-2-one
CID 13062320

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide (CID 169367009) is 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide is Cc1ccc(/N=C(/N)CCl)cc1N1CCCC1=O.
What is the InChIKey of 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
The InChIKey is HESJWIYLTSTPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-4-5-10(16-12(15)8-14)7-11(9)17-6-2-3-13(17)18/h4-5,7H,2-3,6,8H2,1H3,(H2,15,16).
What are the key properties of 2-chloro-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide?
2-chloro-N'-[4-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'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]ethanimidamide is sourced from PubChem (CID 169367009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).