2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide

C21H27N9O2 — CID 142258249

IUPAC2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide
SMILESCC(C)CCn1c(Cn2nc3ccc(/C(N)=N/O)cc3n2)nc2cc(C(N)NO)ccc21
InChIInChI=1S/C21H27N9O2/c1-12(2)7-8-29-18-6-4-14(21(23)28-32)10-17(18)24-19(29)11-30-25-15-5-3-13(20(22)27-31)9-16(15)26-30/h3-6,9-10,12,21,28,31-32H,7-8,11,23H2,1-2H3,(H2,22,27)
InChIKeySQSXPGAAIGUUOM-UHFFFAOYSA-N
MW437.51 g/mol
LogP1.91
Rot. Bonds8

About 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide

2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide (PubChem CID 142258249) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide.

Molecular Properties

Compound Name2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide
PubChem CID142258249
Molecular FormulaC21H27N9O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide
SMILESCC(C)CCn1c(Cn2nc3ccc(/C(N)=N/O)cc3n2)nc2cc(C(N)NO)ccc21
InChIInChI=1S/C21H27N9O2/c1-12(2)7-8-29-18-6-4-14(21(23)28-32)10-17(18)24-19(29)11-30-25-15-5-3-13(20(22)27-31)9-16(15)26-30/h3-6,9-10,12,21,28,31-32H,7-8,11,23H2,1-2H3,(H2,22,27)
InChIKeySQSXPGAAIGUUOM-UHFFFAOYSA-N
XLogP1.91
TPSA165.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide
CID 20814042
[1-(3-methylbutyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334160
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
2,3-bis(3-methylbutyl)benzimidazole-5-carboxamide;dihydrochloride
CID 172818136
[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]methanamine
CID 82332532
methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 10204393
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 68764810
2-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272036
methyl 4-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 23517178
N'-hydroxy-1,3-dimethylindazole-5-carboximidamide
CID 134478014
2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 173248718
2-(chloromethyl)-5-propan-2-yl-1-propylbenzimidazole
CID 82334173

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide?
The IUPAC name of 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide (CID 142258249) is 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide.
What is the SMILES notation for 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide?
The canonical SMILES for 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide is CC(C)CCn1c(Cn2nc3ccc(/C(N)=N/O)cc3n2)nc2cc(C(N)NO)ccc21.
What is the InChIKey of 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide?
The InChIKey is SQSXPGAAIGUUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-12(2)7-8-29-18-6-4-14(21(23)28-32)10-17(18)24-19(29)11-30-25-15-5-3-13(20(22)27-31)9-16(15)26-30/h3-6,9-10,12,21,28,31-32H,7-8,11,23H2,1-2H3,(H2,22,27).
What are the key properties of 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide?
2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide has a molecular weight of 437.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide is sourced from PubChem (CID 142258249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).