N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C22H33IN6O2 — CID 111300516

IUPACN'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H32N6O2.HI/c1-2-23-22(24-10-6-11-28-17-25-18-7-3-4-8-19(18)28)27-14-12-26(13-15-27)21(29)20-9-5-16-30-20;/h3-4,7-8,17,20H,2,5-6,9-16H2,1H3,(H,23,24);1H
InChIKeyKYIVMSTVIPIXDP-UHFFFAOYSA-N
MW540.45 g/mol
LogP2.33
Rot. Bonds6

About N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111300516) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111300516
Molecular FormulaC22H33IN6O2
Molecular Weight540.45 g/mol
Exact Mass540.17
IUPAC NameN'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C22H32N6O2.HI/c1-2-23-22(24-10-6-11-28-17-25-18-7-3-4-8-19(18)28)27-14-12-26(13-15-27)21(29)20-9-5-16-30-20;/h3-4,7-8,17,20H,2,5-6,9-16H2,1H3,(H,23,24);1H
InChIKeyKYIVMSTVIPIXDP-UHFFFAOYSA-N
XLogP2.33
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide
CID 110963601
N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956388
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209996
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301686
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145475
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-3-methylpiperidine-1-carboximidamide
CID 111145476
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300477
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
[4-[2-(benzimidazol-1-yl)ethyl-methylamino]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 146045298
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300954

Frequently Asked Questions

What is the IUPAC name of N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111300516) is N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCn1cnc2ccccc21)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KYIVMSTVIPIXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-2-23-22(24-10-6-11-28-17-25-18-7-3-4-8-19(18)28)27-14-12-26(13-15-27)21(29)20-9-5-16-30-20;/h3-4,7-8,17,20H,2,5-6,9-16H2,1H3,(H,23,24);1H.
What are the key properties of N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111300516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).