1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide

C14H19N3O2 — CID 77035991

IUPAC1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCCc1ccc(C(=O)N2CCCC2C(N)=NO)cc1
InChIInChI=1S/C14H19N3O2/c1-2-10-5-7-11(8-6-10)14(18)17-9-3-4-12(17)13(15)16-19/h5-8,12,19H,2-4,9H2,1H3,(H2,15,16)
InChIKeyZYQJDHCCANNWOY-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.60
Rot. Bonds3

About 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77035991) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77035991
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCCc1ccc(C(=O)N2CCCC2C(N)=NO)cc1
InChIInChI=1S/C14H19N3O2/c1-2-10-5-7-11(8-6-10)14(18)17-9-3-4-12(17)13(15)16-19/h5-8,12,19H,2-4,9H2,1H3,(H2,15,16)
InChIKeyZYQJDHCCANNWOY-UHFFFAOYSA-N
XLogP1.60
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
CID 55186866
1-(furan-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036430
1-(3-chloro-4-methylbenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041974
N'-hydroxy-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboximidamide
CID 77036177
4-(2-ethylpyrrolidine-1-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 54885605
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243
1-[2-(4-ethylbenzoyl)pyrrolidin-1-yl]ethanone
CID 82118292
(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
CID 70792439
(2R)-N-(3,4-dimethylphenyl)-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
CID 52904723
[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
CID 79540812
1-[1-(4-ethylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 51101239

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77035991) is 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide is CCc1ccc(C(=O)N2CCCC2C(N)=NO)cc1.
What is the InChIKey of 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is ZYQJDHCCANNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-10-5-7-11(8-6-10)14(18)17-9-3-4-12(17)13(15)16-19/h5-8,12,19H,2-4,9H2,1H3,(H2,15,16).
What are the key properties of 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 261.32 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77035991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).