ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H40IN5O2 — CID 111785158

IUPACethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCCCN2CCCCC2)CC1.I
InChIInChI=1S/C20H39N5O2.HI/c1-3-27-20(26)25-16-10-18(11-17-25)23-19(21-2)22-12-6-4-7-13-24-14-8-5-9-15-24;/h18H,3-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyWZYJZRFJGQIKNU-UHFFFAOYSA-N
MW509.48 g/mol
LogP3.05
Rot. Bonds8

About ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111785158) has the molecular formula C20H40IN5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111785158
Molecular FormulaC20H40IN5O2
Molecular Weight509.48 g/mol
Exact Mass509.22
IUPAC Nameethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCCCN2CCCCC2)CC1.I
InChIInChI=1S/C20H39N5O2.HI/c1-3-27-20(26)25-16-10-18(11-17-25)23-19(21-2)22-12-6-4-7-13-24-14-8-5-9-15-24;/h18H,3-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyWZYJZRFJGQIKNU-UHFFFAOYSA-N
XLogP3.05
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 53.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
1-cyclohexyl-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110957463
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111785158) is ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCCCCN2CCCCC2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WZYJZRFJGQIKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2.HI/c1-3-27-20(26)25-16-10-18(11-17-25)23-19(21-2)22-12-6-4-7-13-24-14-8-5-9-15-24;/h18H,3-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 509.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111785158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).