ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate

C23H37N3O3 — CID 111157853

IUPACethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCCOCCc1ccccc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C23H37N3O3/c1-3-24-23(26-16-12-21(13-17-26)22(27)29-4-2)25-15-8-9-18-28-19-14-20-10-6-5-7-11-20/h5-7,10-11,21H,3-4,8-9,12-19H2,1-2H3,(H,24,25)
InChIKeyOHUUYHLNUPZQQT-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.27
Rot. Bonds11

About ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111157853) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111157853
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nameethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCCOCCc1ccccc1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C23H37N3O3/c1-3-24-23(26-16-12-21(13-17-26)22(27)29-4-2)25-15-8-9-18-28-19-14-20-10-6-5-7-11-20/h5-7,10-11,21H,3-4,8-9,12-19H2,1-2H3,(H,24,25)
InChIKeyOHUUYHLNUPZQQT-UHFFFAOYSA-N
XLogP3.27
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

4-acetyl-N-ethyl-N'-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 110963723
N-ethyl-4-methyl-N'-[4-(2-phenylethoxy)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111211666
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
methyl 1-[N-ethyl-N'-(4-phenoxybutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253314
ethyl 1-[N-ethyl-N'-[4-(4-phenylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155774
ethyl 1-[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156908
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide
CID 111738133
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157342
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
ethyl 1-[N'-[2-(3,5-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156848

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate (CID 111157853) is ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCCOCCc1ccccc1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OHUUYHLNUPZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-3-24-23(26-16-12-21(13-17-26)22(27)29-4-2)25-15-8-9-18-28-19-14-20-10-6-5-7-11-20/h5-7,10-11,21H,3-4,8-9,12-19H2,1-2H3,(H,24,25).
What are the key properties of ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111157853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).