N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide

C16H24N6O2 — CID 122704227

IUPACN'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
SMILESCOCCN1CCCC(Nc2nc3c(C(N)=NO)cccc3[nH]2)C1
InChIInChI=1S/C16H24N6O2/c1-24-9-8-22-7-3-4-11(10-22)18-16-19-13-6-2-5-12(14(13)20-16)15(17)21-23/h2,5-6,11,23H,3-4,7-10H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyXDYYDXOAODCZLO-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.18
Rot. Bonds6

About N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide

N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide (PubChem CID 122704227) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
PubChem CID122704227
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC NameN'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
SMILESCOCCN1CCCC(Nc2nc3c(C(N)=NO)cccc3[nH]2)C1
InChIInChI=1S/C16H24N6O2/c1-24-9-8-22-7-3-4-11(10-22)18-16-19-13-6-2-5-12(14(13)20-16)15(17)21-23/h2,5-6,11,23H,3-4,7-10H2,1H3,(H2,17,21)(H2,18,19,20)
InChIKeyXDYYDXOAODCZLO-UHFFFAOYSA-N
XLogP1.18
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide (CID 122704227) is N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide is COCCN1CCCC(Nc2nc3c(C(N)=NO)cccc3[nH]2)C1.
What is the InChIKey of N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
The InChIKey is XDYYDXOAODCZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-24-9-8-22-7-3-4-11(10-22)18-16-19-13-6-2-5-12(14(13)20-16)15(17)21-23/h2,5-6,11,23H,3-4,7-10H2,1H3,(H2,17,21)(H2,18,19,20).
What are the key properties of N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide has a molecular weight of 332.41 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).