ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

C18H36N6O2 — CID 111164575

IUPACethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H36N6O2/c1-5-19-17(20-15-16(3)22-9-7-21(4)8-10-22)23-11-13-24(14-12-23)18(25)26-6-2/h16H,5-15H2,1-4H3,(H,19,20)
InChIKeyGSYYAFYGFSGUDX-UHFFFAOYSA-N
MW368.53 g/mol
LogP0.36
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164575) has the molecular formula C18H36N6O2 and a molecular weight of 368.53 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111164575
Molecular FormulaC18H36N6O2
Molecular Weight368.53 g/mol
Exact Mass368.29
IUPAC Nameethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H36N6O2/c1-5-19-17(20-15-16(3)22-9-7-21(4)8-10-22)23-11-13-24(14-12-23)18(25)26-6-2/h16H,5-15H2,1-4H3,(H,19,20)
InChIKeyGSYYAFYGFSGUDX-UHFFFAOYSA-N
XLogP0.36
TPSA63.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163644
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404
ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164639
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238082
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
4-acetyl-N-ethyl-N'-[2-(4-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110962738
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163286
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111164575) is ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC(C)N1CCN(C)CC1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is GSYYAFYGFSGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O2/c1-5-19-17(20-15-16(3)22-9-7-21(4)8-10-22)23-11-13-24(14-12-23)18(25)26-6-2/h16H,5-15H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 368.53 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).