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

C20H31IN6O2 — CID 111328765

IUPACethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H30N6O2.HI/c1-4-21-19(23-15-10-12-26(13-11-15)20(27)28-5-2)22-14-18-24-16-8-6-7-9-17(16)25(18)3;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyODKHPBJXKREIFC-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328765) has the molecular formula C20H31IN6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328765
Molecular FormulaC20H31IN6O2
Molecular Weight514.41 g/mol
Exact Mass514.16
IUPAC Nameethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H30N6O2.HI/c1-4-21-19(23-15-10-12-26(13-11-15)20(27)28-5-2)22-14-18-24-16-8-6-7-9-17(16)25(18)3;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyODKHPBJXKREIFC-UHFFFAOYSA-N
XLogP2.87
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.87
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'}

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Related Compounds

ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328265
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329703
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111919331
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
ethyl 4-[[N-ethyl-N'-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788500
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N-ethyl-N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328340
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328765) is ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1nc2ccccc2n1C)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ODKHPBJXKREIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.HI/c1-4-21-19(23-15-10-12-26(13-11-15)20(27)28-5-2)22-14-18-24-16-8-6-7-9-17(16)25(18)3;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.87, 5 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'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).