ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate

C21H31N5O2 — CID 110994143

IUPACethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H31N5O2/c1-3-22-21(26-14-8-9-16(15-26)20(27)28-4-2)23-13-7-12-19-24-17-10-5-6-11-18(17)25-19/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWYOGDHBSIICVMQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.74
Rot. Bonds7

About ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994143) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994143
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nameethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C21H31N5O2/c1-3-22-21(26-14-8-9-16(15-26)20(27)28-4-2)23-13-7-12-19-24-17-10-5-6-11-18(17)25-19/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyWYOGDHBSIICVMQ-UHFFFAOYSA-N
XLogP2.74
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956007
ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328692
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994641
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
ethyl 1-[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993874
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908
ethyl 1-[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994791
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747053

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate (CID 110994143) is ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCCc1nc2ccccc2[nH]1)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is WYOGDHBSIICVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-3-22-21(26-14-8-9-16(15-26)20(27)28-4-2)23-13-7-12-19-24-17-10-5-6-11-18(17)25-19/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).