3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide

C21H25N9 — CID 20814042

IUPAC3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1nnc3ccc(/C(N)=N/[H])cc31)n2CCC(C)C
InChIInChI=1S/C21H25N9/c1-12(2)7-8-29-17-6-4-13(20(22)23)9-16(17)26-19(29)11-30-18-10-14(21(24)25)3-5-15(18)27-28-30/h3-6,9-10,12H,7-8,11H2,1-2H3,(H3,22,23)(H3,24,25)
InChIKeyLKSNMKKSGQRHGN-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.44
Rot. Bonds7

About 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide

3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide (PubChem CID 20814042) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide.

Molecular Properties

Compound Name3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide
PubChem CID20814042
Molecular FormulaC21H25N9
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1nnc3ccc(/C(N)=N/[H])cc31)n2CCC(C)C
InChIInChI=1S/C21H25N9/c1-12(2)7-8-29-17-6-4-13(20(22)23)9-16(17)26-19(29)11-30-18-10-14(21(24)25)3-5-15(18)27-28-30/h3-6,9-10,12H,7-8,11H2,1-2H3,(H3,22,23)(H3,24,25)
InChIKeyLKSNMKKSGQRHGN-UHFFFAOYSA-N
XLogP2.44
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
2-[[5-[amino-(hydroxyamino)methyl]-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-N'-hydroxybenzotriazole-5-carboximidamide
CID 142258249
2,3-bis(3-methylbutyl)benzimidazole-5-carboxamide;dihydrochloride
CID 172818136
[1-(3-methylbutyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334160
[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]methanamine
CID 82332532
3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride
CID 82253488
2-[(3-cyclopropyl-4,4-dimethyl-2-oxoquinazolin-1-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboximidamide
CID 46909670
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 68764810
methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 10204393
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
CID 6481610

Frequently Asked Questions

What is the IUPAC name of 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide?
The IUPAC name of 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide (CID 20814042) is 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide.
What is the SMILES notation for 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide?
The canonical SMILES for 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)nc(Cn1nnc3ccc(/C(N)=N/[H])cc31)n2CCC(C)C.
What is the InChIKey of 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide?
The InChIKey is LKSNMKKSGQRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9/c1-12(2)7-8-29-17-6-4-13(20(22)23)9-16(17)26-19(29)11-30-18-10-14(21(24)25)3-5-15(18)27-28-30/h3-6,9-10,12H,7-8,11H2,1-2H3,(H3,22,23)(H3,24,25).
What are the key properties of 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide?
3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide has a molecular weight of 403.49 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzotriazole-5-carboximidamide is sourced from PubChem (CID 20814042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).