ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

C20H34N8O2 — CID 111043418

IUPACethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCN2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H34N8O2/c1-2-30-20(29)28-11-5-17(6-12-28)25-18(21)22-9-4-10-26-13-15-27(16-14-26)19-23-7-3-8-24-19/h3,7-8,17H,2,4-6,9-16H2,1H3,(H3,21,22,25)
InChIKeyFTGIAPQELBJUFP-UHFFFAOYSA-N
MW418.55 g/mol
LogP0.51
Rot. Bonds7

About ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111043418) has the molecular formula C20H34N8O2 and a molecular weight of 418.55 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111043418
Molecular FormulaC20H34N8O2
Molecular Weight418.55 g/mol
Exact Mass418.28
IUPAC Nameethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCN2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H34N8O2/c1-2-30-20(29)28-11-5-17(6-12-28)25-18(21)22-9-4-10-26-13-15-27(16-14-26)19-23-7-3-8-24-19/h3,7-8,17H,2,4-6,9-16H2,1H3,(H3,21,22,25)
InChIKeyFTGIAPQELBJUFP-UHFFFAOYSA-N
XLogP0.51
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329691
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
1-butyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111043370
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111043418) is ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCCN2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is FTGIAPQELBJUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O2/c1-2-30-20(29)28-11-5-17(6-12-28)25-18(21)22-9-4-10-26-13-15-27(16-14-26)19-23-7-3-8-24-19/h3,7-8,17H,2,4-6,9-16H2,1H3,(H3,21,22,25).
What are the key properties of ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 418.55 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111043418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).