ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H33IN6O2 — CID 111328265

IUPACethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCn1c(C)nc2ccccc21)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32N6O2.HI/c1-4-22-20(25-17-10-13-26(14-11-17)21(28)29-5-2)23-12-15-27-16(3)24-18-8-6-7-9-19(18)27;/h6-9,17H,4-5,10-15H2,1-3H3,(H2,22,23,25);1H
InChIKeyHWTRDPHQWHCJOK-UHFFFAOYSA-N
MW528.44 g/mol
LogP3.14
Rot. Bonds6

About ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328265) has the molecular formula C21H33IN6O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328265
Molecular FormulaC21H33IN6O2
Molecular Weight528.44 g/mol
Exact Mass528.17
IUPAC Nameethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCn1c(C)nc2ccccc21)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H32N6O2.HI/c1-4-22-20(25-17-10-13-26(14-11-17)21(28)29-5-2)23-12-15-27-16(3)24-18-8-6-7-9-19(18)27;/h6-9,17H,4-5,10-15H2,1-3H3,(H2,22,23,25);1H
InChIKeyHWTRDPHQWHCJOK-UHFFFAOYSA-N
XLogP3.14
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328765
1-cyclopentyl-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 110991938
1-ethyl-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915120
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328692
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329691
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
N-cyclohexyl-2-[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]acetamide
CID 111352652
ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111775237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328265) is ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCn1c(C)nc2ccccc21)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is HWTRDPHQWHCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.HI/c1-4-22-20(25-17-10-13-26(14-11-17)21(28)29-5-2)23-12-15-27-16(3)24-18-8-6-7-9-19(18)27;/h6-9,17H,4-5,10-15H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 528.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).