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

C15H22N6O2 — CID 122704185

IUPACN'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
SMILESCOCCN1CCC(Nc2nc3c(C(N)=NO)cccc3[nH]2)C1
InChIInChI=1S/C15H22N6O2/c1-23-8-7-21-6-5-10(9-21)17-15-18-12-4-2-3-11(13(12)19-15)14(16)20-22/h2-4,10,22H,5-9H2,1H3,(H2,16,20)(H2,17,18,19)
InChIKeyPRUANWABPMCGEQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.79
Rot. Bonds6

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

N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide (PubChem CID 122704185) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
PubChem CID122704185
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC NameN'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
SMILESCOCCN1CCC(Nc2nc3c(C(N)=NO)cccc3[nH]2)C1
InChIInChI=1S/C15H22N6O2/c1-23-8-7-21-6-5-10(9-21)17-15-18-12-4-2-3-11(13(12)19-15)14(16)20-22/h2-4,10,22H,5-9H2,1H3,(H2,16,20)(H2,17,18,19)
InChIKeyPRUANWABPMCGEQ-UHFFFAOYSA-N
XLogP0.79
TPSA111.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.79
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

N'-hydroxy-2-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide
CID 122704227
N'-(3-chlorophenyl)-6,7-difluoro-N-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-3H-benzimidazole-4-carboximidamide
CID 122687710
N'-hydroxy-2-(2-hydroxyethylamino)-1H-benzimidazole-4-carboximidamide
CID 122687905
N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-benzimidazol-2-amine
CID 67906630
2-ethyl-N'-hydroxy-1H-benzimidazole-4-carboximidamide
CID 90229020
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-benzimidazol-2-amine
CID 133410029
N-[1-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidin-3-yl]-1H-benzimidazol-2-amine
CID 67906747
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499
2-fluoro-N'-hydroxy-3-[(3-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107117521
N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67589534
3-[(3-ethoxypiperidin-1-yl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116507
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-indazole-7-carboxamide
CID 71879940

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
The IUPAC name of N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide (CID 122704185) is N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide is COCCN1CCC(Nc2nc3c(C(N)=NO)cccc3[nH]2)C1.
What is the InChIKey of N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
The InChIKey is PRUANWABPMCGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-23-8-7-21-6-5-10(9-21)17-15-18-12-4-2-3-11(13(12)19-15)14(16)20-22/h2-4,10,22H,5-9H2,1H3,(H2,16,20)(H2,17,18,19).
What are the key properties of N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide?
N'-hydroxy-2-[[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide has a molecular weight of 318.38 g/mol, XLogP of 0.79, 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)pyrrolidin-3-yl]amino]-1H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122704185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).