1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C22H35IN6O — CID 111572014

IUPAC1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C22H34N6O.HI/c1-5-23-21(25-16-22(12-8-9-13-22)20(29)27(3)4)24-14-15-28-17(2)26-18-10-6-7-11-19(18)28;/h6-7,10-11H,5,8-9,12-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyOJEULAIWRQKNHM-UHFFFAOYSA-N
MW526.47 g/mol
LogP3.17
Rot. Bonds7

About 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111572014) has the molecular formula C22H35IN6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
PubChem CID111572014
Molecular FormulaC22H35IN6O
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C22H34N6O.HI/c1-5-23-21(25-16-22(12-8-9-13-22)20(29)27(3)4)24-14-15-28-17(2)26-18-10-6-7-11-19(18)28;/h6-7,10-11H,5,8-9,12-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyOJEULAIWRQKNHM-UHFFFAOYSA-N
XLogP3.17
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572268
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-[[[ethylamino-[3-(4-methylpyrazol-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572304
1-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571655
1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570546
1-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569667
1-[[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570185
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-(aminomethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119835380
1-[[[butylamino(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571749
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111265367

Frequently Asked Questions

What is the IUPAC name of 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The IUPAC name of 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111572014) is 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The canonical SMILES for 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
The InChIKey is OJEULAIWRQKNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-5-23-21(25-16-22(12-8-9-13-22)20(29)27(3)4)24-14-15-28-17(2)26-18-10-6-7-11-19(18)28;/h6-7,10-11H,5,8-9,12-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?
1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[ethylamino-[2-(2-methylbenzimidazol-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111572014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).