ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H32N6O2 — CID 111329712

IUPACethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCn1cc(C)cn1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H32N6O2/c1-4-19-17(20-9-6-10-24-14-15(3)13-21-24)22-16-7-11-23(12-8-16)18(25)26-5-2/h13-14,16H,4-12H2,1-3H3,(H2,19,20,22)
InChIKeyOOMFLGOTJBOMPC-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.76
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329712) has the molecular formula C18H32N6O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329712
Molecular FormulaC18H32N6O2
Molecular Weight364.49 g/mol
Exact Mass364.26
IUPAC Nameethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCn1cc(C)cn1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H32N6O2/c1-4-19-17(20-9-6-10-24-14-15(3)13-21-24)22-16-7-11-23(12-8-16)18(25)26-5-2/h13-14,16H,4-12H2,1-3H3,(H2,19,20,22)
InChIKeyOOMFLGOTJBOMPC-UHFFFAOYSA-N
XLogP1.76
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-cyclohexyl-3-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 110957918
ethyl 4-[[N-ethyl-N'-[4-(2-methylimidazol-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111775237
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111979160
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328494
ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327684
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N-ethyl-N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329712) is ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCn1cc(C)cn1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is OOMFLGOTJBOMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O2/c1-4-19-17(20-9-6-10-24-14-15(3)13-21-24)22-16-7-11-23(12-8-16)18(25)26-5-2/h13-14,16H,4-12H2,1-3H3,(H2,19,20,22).
What are the key properties of ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 1.76, 7 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'-[3-(4-methylpyrazol-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).