2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine

C13H20N4O — CID 130771249

IUPAC2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine
SMILESCC1CN(Cc2ccccc2)CC1/N=C(\N)NO
InChIInChI=1S/C13H20N4O/c1-10-7-17(8-11-5-3-2-4-6-11)9-12(10)15-13(14)16-18/h2-6,10,12,18H,7-9H2,1H3,(H3,14,15,16)
InChIKeyKGOIASSNJBWVST-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.80
Rot. Bonds3

About 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine

2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine (PubChem CID 130771249) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine.

Molecular Properties

Compound Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine
PubChem CID130771249
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine
SMILESCC1CN(Cc2ccccc2)CC1/N=C(\N)NO
InChIInChI=1S/C13H20N4O/c1-10-7-17(8-11-5-3-2-4-6-11)9-12(10)15-13(14)16-18/h2-6,10,12,18H,7-9H2,1H3,(H3,14,15,16)
InChIKeyKGOIASSNJBWVST-UHFFFAOYSA-N
XLogP0.80
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 87170150
(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 66828753
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(3R,4R)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977426
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345
(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
1-benzyl-3-bromo-4-methylpyrrolidine
CID 127008953

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine?
The IUPAC name of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine (CID 130771249) is 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine.
What is the SMILES notation for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine?
The canonical SMILES for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine is CC1CN(Cc2ccccc2)CC1/N=C(\N)NO.
What is the InChIKey of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine?
The InChIKey is KGOIASSNJBWVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-7-17(8-11-5-3-2-4-6-11)9-12(10)15-13(14)16-18/h2-6,10,12,18H,7-9H2,1H3,(H3,14,15,16).
What are the key properties of 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine?
2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine has a molecular weight of 248.33 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine is sourced from PubChem (CID 130771249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).