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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Related Compounds

5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
Mpi-0479605
CID 46909588
2-Morpholin-4-ylmethyl-1H-benzoimidazole
CID 825322
(5-methyl-1H-1,3-benzodiazol-2-yl)methanol
CID 679482
LasR-IN-4
CID 68671011
2-[4-(2,5-Dimethyl-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 11738728
(2R)-2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]morpholine
CID 57395287
N-ethyl-3-(6-methyl-1H-benzimidazol-2-yl)piperidine-1-carbothioamide
CID 3223959
ethyl 2-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]acetyl]amino]acetate
CID 16810437
Ethanone, 2-(4-methyl-2-benzimidazolylthio)-1-(4-morpholyl)-
CID 596425
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-methylphenyl)urea
CID 659969
N-[4-(diethylamino)benzyl]-1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-amine
CID 1291397

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).