2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide

C16H23N3O — CID 82749636

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccccc1CN1CCC2CCCCC21
InChIInChI=1S/C16H23N3O/c17-16(18-20)14-7-3-1-6-13(14)11-19-10-9-12-5-2-4-8-15(12)19/h1,3,6-7,12,15,20H,2,4-5,8-11H2,(H2,17,18)
InChIKeyJPRZTLALBWXKJX-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.55
Rot. Bonds3

About 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 82749636) 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-ylmethyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
PubChem CID82749636
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccccc1CN1CCC2CCCCC21
InChIInChI=1S/C16H23N3O/c17-16(18-20)14-7-3-1-6-13(14)11-19-10-9-12-5-2-4-8-15(12)19/h1,3,6-7,12,15,20H,2,4-5,8-11H2,(H2,17,18)
InChIKeyJPRZTLALBWXKJX-UHFFFAOYSA-N
XLogP2.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.55
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

N'-hydroxy-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406641
2-[(2-ethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43266553
N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 102781413
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 76975855
2-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76928015
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 54980628
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 82752108
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056
N'-hydroxy-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 77073352
2-[(4-tert-butylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76934516
2-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]acetic acid
CID 102727074

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide (CID 82749636) is 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccccc1CN1CCC2CCCCC21.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is JPRZTLALBWXKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c17-16(18-20)14-7-3-1-6-13(14)11-19-10-9-12-5-2-4-8-15(12)19/h1,3,6-7,12,15,20H,2,4-5,8-11H2,(H2,17,18).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide?
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 273.38 g/mol, XLogP of 2.55, 3 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-ylmethyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82749636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).