2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide

C16H23N3O — CID 107929996

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N2CCC3CCCCC32)c(/C(N)=N/O)c1
InChIInChI=1S/C16H23N3O/c1-11-6-7-15(13(10-11)16(17)18-20)19-9-8-12-4-2-3-5-14(12)19/h6-7,10,12,14,20H,2-5,8-9H2,1H3,(H2,17,18)
InChIKeyDVUNIORAUNNLIE-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.86
Rot. Bonds2

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 107929996) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID107929996
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1ccc(N2CCC3CCCCC32)c(/C(N)=N/O)c1
InChIInChI=1S/C16H23N3O/c1-11-6-7-15(13(10-11)16(17)18-20)19-9-8-12-4-2-3-5-14(12)19/h6-7,10,12,14,20H,2-5,8-9H2,1H3,(H2,17,18)
InChIKeyDVUNIORAUNNLIE-UHFFFAOYSA-N
XLogP2.86
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.86
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

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 82749806
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004498
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-methylbenzoic acid
CID 102726702
2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
CID 82747611
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938891
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
CID 114016920
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylbenzenecarbothioamide
CID 62302263
2-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930021
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 114017234
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929923
N'-hydroxy-5-methyl-2-(4-propylpiperidin-1-yl)benzenecarboximidamide
CID 107929898

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide (CID 107929996) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide is Cc1ccc(N2CCC3CCCCC32)c(/C(N)=N/O)c1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is DVUNIORAUNNLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11-6-7-15(13(10-11)16(17)18-20)19-9-8-12-4-2-3-5-14(12)19/h6-7,10,12,14,20H,2-5,8-9H2,1H3,(H2,17,18).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 273.38 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 107929996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).