3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide

C16H21N3O2 — CID 115561045

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
SMILESN/C(=N/O)C(C(=O)N1CC2CCCC2C1)c1ccccc1
InChIInChI=1S/C16H21N3O2/c17-15(18-21)14(11-5-2-1-3-6-11)16(20)19-9-12-7-4-8-13(12)10-19/h1-3,5-6,12-14,21H,4,7-10H2,(H2,17,18)
InChIKeyAIALYRQZHWGBIN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.78
Rot. Bonds3

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide (PubChem CID 115561045) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
PubChem CID115561045
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
SMILESN/C(=N/O)C(C(=O)N1CC2CCCC2C1)c1ccccc1
InChIInChI=1S/C16H21N3O2/c17-15(18-21)14(11-5-2-1-3-6-11)16(20)19-9-12-7-4-8-13(12)10-19/h1-3,5-6,12-14,21H,4,7-10H2,(H2,17,18)
InChIKeyAIALYRQZHWGBIN-UHFFFAOYSA-N
XLogP1.78
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.78
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

3-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
CID 79180897
N'-hydroxy-3-(2-methylpyrrolidin-1-yl)-3-oxo-2-phenylpropanimidamide
CID 76975453
3-(4-ethylpiperidin-1-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
CID 76975484
3-(3,3-dimethylpiperidin-1-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
CID 77016553
3-(2,2-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide
CID 76975476
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
3-amino-3-hydroxyimino-N-(1-methylpiperidin-4-yl)-2-phenylpropanamide
CID 76975438
(3Z)-3-amino-3-hydroxyimino-2-phenyl-N-propan-2-ylpropanamide
CID 55128874
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
3-amino-N-cyclopropyl-N-(2-hydroxyethyl)-3-hydroxyimino-2-phenylpropanamide
CID 76975498

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide (CID 115561045) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide is N/C(=N/O)C(C(=O)N1CC2CCCC2C1)c1ccccc1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide?
The InChIKey is AIALYRQZHWGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(18-21)14(11-5-2-1-3-6-11)16(20)19-9-12-7-4-8-13(12)10-19/h1-3,5-6,12-14,21H,4,7-10H2,(H2,17,18).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide has a molecular weight of 287.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N'-hydroxy-3-oxo-2-phenylpropanimidamide is sourced from PubChem (CID 115561045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).