ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C22H43N5O2 — CID 111327684

IUPACethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCCN1CC(C)CC(C)C1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H43N5O2/c1-5-23-21(25-20-9-13-27(14-10-20)22(28)29-6-2)24-11-7-8-12-26-16-18(3)15-19(4)17-26/h18-20H,5-17H2,1-4H3,(H2,23,24,25)
InChIKeyJSAYRGXMMUIHGC-UHFFFAOYSA-N
MW409.62 g/mol
LogP2.92
Rot. Bonds8

About ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327684) has the molecular formula C22H43N5O2 and a molecular weight of 409.62 g/mol. Its IUPAC name is ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327684
Molecular FormulaC22H43N5O2
Molecular Weight409.62 g/mol
Exact Mass409.34
IUPAC Nameethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCCN1CC(C)CC(C)C1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H43N5O2/c1-5-23-21(25-20-9-13-27(14-10-20)22(28)29-6-2)24-11-7-8-12-26-16-18(3)15-19(4)17-26/h18-20H,5-17H2,1-4H3,(H2,23,24,25)
InChIKeyJSAYRGXMMUIHGC-UHFFFAOYSA-N
XLogP2.92
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 52.92
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 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328981
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318771
2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111962905
ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328494
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111327684) is ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCCN1CC(C)CC(C)C1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JSAYRGXMMUIHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O2/c1-5-23-21(25-20-9-13-27(14-10-20)22(28)29-6-2)24-11-7-8-12-26-16-18(3)15-19(4)17-26/h18-20H,5-17H2,1-4H3,(H2,23,24,25).
What are the key properties of ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 409.62 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).