N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

C13H20N4O2 — CID 76940027

IUPACN'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESCC(O)CN(C)c1nc2c(cc1C(N)=NO)CCC2
InChIInChI=1S/C13H20N4O2/c1-8(18)7-17(2)13-10(12(14)16-19)6-9-4-3-5-11(9)15-13/h6,8,18-19H,3-5,7H2,1-2H3,(H2,14,16)
InChIKeyVDXFJTFHTHBVMI-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.48
Rot. Bonds4

About N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (PubChem CID 76940027) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
PubChem CID76940027
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESCC(O)CN(C)c1nc2c(cc1C(N)=NO)CCC2
InChIInChI=1S/C13H20N4O2/c1-8(18)7-17(2)13-10(12(14)16-19)6-9-4-3-5-11(9)15-13/h6,8,18-19H,3-5,7H2,1-2H3,(H2,14,16)
InChIKeyVDXFJTFHTHBVMI-UHFFFAOYSA-N
XLogP0.48
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[methyl(pentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916593
N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 77014183
N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 104863970
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 76950871
1-[[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-methylamino]propan-2-ol
CID 62332661
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916574
N'-hydroxy-2-(2-methylpropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916525
2-[ethyl(2-methoxyethyl)amino]-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916507
N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 82737472
N'-hydroxy-2-(4-methylpentan-2-yloxy)-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 76917058
2-(2,2-difluoroethoxy)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 82004477
2-(4-ethylpiperazin-1-yl)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916651

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (CID 76940027) is N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is CC(O)CN(C)c1nc2c(cc1C(N)=NO)CCC2.
What is the InChIKey of N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The InChIKey is VDXFJTFHTHBVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-8(18)7-17(2)13-10(12(14)16-19)6-9-4-3-5-11(9)15-13/h6,8,18-19H,3-5,7H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide has a molecular weight of 264.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is sourced from PubChem (CID 76940027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).