N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide

C13H19N3O2 — CID 76981291

IUPACN'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide
SMILESNC(CC(c1ccccc1)N1CCC(O)C1)=NO
InChIInChI=1S/C13H19N3O2/c14-13(15-18)8-12(10-4-2-1-3-5-10)16-7-6-11(17)9-16/h1-5,11-12,17-18H,6-9H2,(H2,14,15)
InChIKeyCKMOCNKIEJZZFS-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.93
Rot. Bonds4

About N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide

N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide (PubChem CID 76981291) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide
PubChem CID76981291
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide
SMILESNC(CC(c1ccccc1)N1CCC(O)C1)=NO
InChIInChI=1S/C13H19N3O2/c14-13(15-18)8-12(10-4-2-1-3-5-10)16-7-6-11(17)9-16/h1-5,11-12,17-18H,6-9H2,(H2,14,15)
InChIKeyCKMOCNKIEJZZFS-UHFFFAOYSA-N
XLogP0.93
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropanimidamide
CID 112625722
N'-hydroxy-3-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949092
1-(2-amino-1-phenylethyl)pyrrolidin-3-ol
CID 62941324
3-(3-ethyl-4-methylpiperazin-1-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 77000776
(3R)-1-(1-phenylpropyl)pyrrolidin-3-ol
CID 111332576
N'-hydroxy-3-phenyl-3-thiomorpholin-4-ylpropanimidamide
CID 55117730
3-(4,4-dimethylazepan-1-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 77064506
N'-hydroxy-3-[2-(hydroxymethyl)piperidin-1-yl]-3-phenylpropanimidamide
CID 76949180
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
3-(3-ethylmorpholin-4-yl)-N'-hydroxy-3-phenylpropanimidamide
CID 76949126
1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
CID 163432862
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylpropanethioamide
CID 112625605

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide?
The IUPAC name of N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide (CID 76981291) is N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide is NC(CC(c1ccccc1)N1CCC(O)C1)=NO.
What is the InChIKey of N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide?
The InChIKey is CKMOCNKIEJZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-13(15-18)8-12(10-4-2-1-3-5-10)16-7-6-11(17)9-16/h1-5,11-12,17-18H,6-9H2,(H2,14,15).
What are the key properties of N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide?
N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide has a molecular weight of 249.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(3-hydroxypyrrolidin-1-yl)-3-phenylpropanimidamide is sourced from PubChem (CID 76981291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).