N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

C14H22N4O2 — CID 104863970

IUPACN'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESCN(c1nc2c(cc1C(N)=NO)CCC2)C(C)(C)CO
InChIInChI=1S/C14H22N4O2/c1-14(2,8-19)18(3)13-10(12(15)17-20)7-9-5-4-6-11(9)16-13/h7,19-20H,4-6,8H2,1-3H3,(H2,15,17)
InChIKeyBTMZHHWOSOFSIE-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.87
Rot. Bonds4

About N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide

N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (PubChem CID 104863970) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
PubChem CID104863970
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
SMILESCN(c1nc2c(cc1C(N)=NO)CCC2)C(C)(C)CO
InChIInChI=1S/C14H22N4O2/c1-14(2,8-19)18(3)13-10(12(15)17-20)7-9-5-4-6-11(9)16-13/h7,19-20H,4-6,8H2,1-3H3,(H2,15,17)
InChIKeyBTMZHHWOSOFSIE-UHFFFAOYSA-N
XLogP0.87
TPSA94.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.87
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(2-methylbutan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 77014183
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76940027
N'-hydroxy-2-[methyl(pentyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916593
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916574
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 76950871
2-[methyl(2-methylbutan-2-yl)amino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63958272
2-[methyl(2-methylbutan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 63981692
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-(2-methylpropoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916525
2-(4-ethylpiperazin-1-yl)-N'-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide
CID 76916651
N'-hydroxy-2-propoxy-5,6,7,8-tetrahydroquinoline-3-carboximidamide
CID 76916958

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The IUPAC name of N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide (CID 104863970) is N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is CN(c1nc2c(cc1C(N)=NO)CCC2)C(C)(C)CO.
What is the InChIKey of N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
The InChIKey is BTMZHHWOSOFSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2,8-19)18(3)13-10(12(15)17-20)7-9-5-4-6-11(9)16-13/h7,19-20H,4-6,8H2,1-3H3,(H2,15,17).
What are the key properties of N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide?
N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide has a molecular weight of 278.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboximidamide is sourced from PubChem (CID 104863970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).