2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide

C14H25N3O2 — CID 77065272

IUPAC2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
SMILESCC(C)C(C(=O)N1CCCC2CCCC21)C(N)=NO
InChIInChI=1S/C14H25N3O2/c1-9(2)12(13(15)16-19)14(18)17-8-4-6-10-5-3-7-11(10)17/h9-12,19H,3-8H2,1-2H3,(H2,15,16)
InChIKeyGYRMDGRBZQWNGA-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.80
Rot. Bonds3

About 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide (PubChem CID 77065272) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide.

Molecular Properties

Compound Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
PubChem CID77065272
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
SMILESCC(C)C(C(=O)N1CCCC2CCCC21)C(N)=NO
InChIInChI=1S/C14H25N3O2/c1-9(2)12(13(15)16-19)14(18)17-8-4-6-10-5-3-7-11(10)17/h9-12,19H,3-8H2,1-2H3,(H2,15,16)
InChIKeyGYRMDGRBZQWNGA-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.80
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-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 77065277
3-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76927561
(2S)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-3-methylbutan-1-one
CID 65320801
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N'-hydroxybutanimidamide
CID 102727565
2-(2-ethylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 104691118
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-sulfanylpropan-1-one
CID 107031197
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 102784278
2-amino-1-(2-cyclopropylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 130978633
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-chloro-2-methylpropan-1-one
CID 65318934
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76923829

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The IUPAC name of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide (CID 77065272) is 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide.
What is the SMILES notation for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The canonical SMILES for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide is CC(C)C(C(=O)N1CCCC2CCCC21)C(N)=NO.
What is the InChIKey of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The InChIKey is GYRMDGRBZQWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-9(2)12(13(15)16-19)14(18)17-8-4-6-10-5-3-7-11(10)17/h9-12,19H,3-8H2,1-2H3,(H2,15,16).
What are the key properties of 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide has a molecular weight of 267.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide is sourced from PubChem (CID 77065272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).