ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C19H37IN4O2 — CID 110995022

IUPACethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(C)CN2CCCCC2)C1.I
InChIInChI=1S/C19H36N4O2.HI/c1-4-25-18(24)17-9-8-12-23(15-17)19(20-3)21-13-16(2)14-22-10-6-5-7-11-22;/h16-17H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyHCXWHMKLGSEVPZ-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.58
Rot. Bonds6

About ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110995022) has the molecular formula C19H37IN4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110995022
Molecular FormulaC19H37IN4O2
Molecular Weight480.44 g/mol
Exact Mass480.20
IUPAC Nameethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(C)CN2CCCCC2)C1.I
InChIInChI=1S/C19H36N4O2.HI/c1-4-25-18(24)17-9-8-12-23(15-17)19(20-3)21-13-16(2)14-22-10-6-5-7-11-22;/h16-17H,4-15H2,1-3H3,(H,20,21);1H
InChIKeyHCXWHMKLGSEVPZ-UHFFFAOYSA-N
XLogP2.58
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994635
ethyl 1-[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994867
methyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253809
N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443536
ethyl 1-[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995177
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994002
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110995022) is ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCC(C)CN2CCCCC2)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is HCXWHMKLGSEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.HI/c1-4-25-18(24)17-9-8-12-23(15-17)19(20-3)21-13-16(2)14-22-10-6-5-7-11-22;/h16-17H,4-15H2,1-3H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110995022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).