N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide

C20H31N5 — CID 109454350

IUPACN'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C20H31N5/c1-6-21-18(25-14-19(2,3)20(25,4)5)22-13-9-12-17-23-15-10-7-8-11-16(15)24-17/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyDABHBTHLQSJORB-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.58
Rot. Bonds5

About N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide

N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide (PubChem CID 109454350) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
PubChem CID109454350
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC NameN'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C20H31N5/c1-6-21-18(25-14-19(2,3)20(25,4)5)22-13-9-12-17-23-15-10-7-8-11-16(15)24-17/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyDABHBTHLQSJORB-UHFFFAOYSA-N
XLogP3.58
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453027
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956007
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733136
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994143
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701156
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771
N-ethyl-2,2,3,3-tetramethyl-N'-(5,5,5-trifluoropentyl)azetidine-1-carboximidamide
CID 109452355
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434204

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The IUPAC name of N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide (CID 109454350) is N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide.
What is the SMILES notation for N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The canonical SMILES for N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide is CCN/C(=N\CCCc1nc2ccccc2[nH]1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
The InChIKey is DABHBTHLQSJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-6-21-18(25-14-19(2,3)20(25,4)5)22-13-9-12-17-23-15-10-7-8-11-16(15)24-17/h7-8,10-11H,6,9,12-14H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide?
N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide has a molecular weight of 341.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide is sourced from PubChem (CID 109454350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).