ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H30IN5O2 — CID 110994578

IUPACethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCCCn2cnc3ccccc32)C1.I
InChIInChI=1S/C20H29N5O2.HI/c1-3-27-19(26)16-8-6-12-24(14-16)20(21-2)22-11-7-13-25-15-23-17-9-4-5-10-18(17)25;/h4-5,9-10,15-16H,3,6-8,11-14H2,1-2H3,(H,21,22);1H
InChIKeyPSHXUIGQSGVWKS-UHFFFAOYSA-N
MW499.40 g/mol
LogP2.89
Rot. Bonds6

About ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994578) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994578
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC Nameethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCCCn2cnc3ccccc32)C1.I
InChIInChI=1S/C20H29N5O2.HI/c1-3-27-19(26)16-8-6-12-24(14-16)20(21-2)22-11-7-13-25-15-23-17-9-4-5-10-18(17)25;/h4-5,9-10,15-16H,3,6-8,11-14H2,1-2H3,(H,21,22);1H
InChIKeyPSHXUIGQSGVWKS-UHFFFAOYSA-N
XLogP2.89
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 52.89
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

ethyl 1-[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995074
N-[3-(benzimidazol-1-yl)propyl]-N',4-dimethylpiperidine-1-carboximidamide
CID 111211637
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239
ethyl 1-[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994785
N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746798
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994578) is ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N\C)NCCCn2cnc3ccccc32)C1.I.
What is the InChIKey of ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is PSHXUIGQSGVWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.HI/c1-3-27-19(26)16-8-6-12-24(14-16)20(21-2)22-11-7-13-25-15-23-17-9-4-5-10-18(17)25;/h4-5,9-10,15-16H,3,6-8,11-14H2,1-2H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).