ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C21H32N6O2 — CID 111328692

IUPACethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H32N6O2/c1-3-22-20(24-16-11-14-27(15-12-16)21(28)29-4-2)23-13-7-10-19-25-17-8-5-6-9-18(17)26-19/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeySTPZPSRKIDEPOM-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328692) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328692
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Nameethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C21H32N6O2/c1-3-22-20(24-16-11-14-27(15-12-16)21(28)29-4-2)23-13-7-10-19-25-17-8-5-6-9-18(17)26-19/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeySTPZPSRKIDEPOM-UHFFFAOYSA-N
XLogP2.67
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethylguanidine
CID 109459442
ethyl 1-[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994143
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328265
ethyl 4-[[N-ethyl-N'-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329148
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328765
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329475
ethyl 4-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329394
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328692) is ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCc1nc2ccccc2[nH]1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is STPZPSRKIDEPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-3-22-20(24-16-11-14-27(15-12-16)21(28)29-4-2)23-13-7-10-19-25-17-8-5-6-9-18(17)26-19/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).