ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate

C19H36N4O2 — CID 110994781

IUPACethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCN2CCC(C)CC2)C1
InChIInChI=1S/C19H36N4O2/c1-4-25-18(24)17-7-5-12-23(15-17)19(20-3)21-10-6-11-22-13-8-16(2)9-14-22/h16-17H,4-15H2,1-3H3,(H,20,21)
InChIKeyJPPIBXQBGKIEAY-UHFFFAOYSA-N
MW352.52 g/mol
LogP1.96
Rot. Bonds6

About ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994781) has the molecular formula C19H36N4O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994781
Molecular FormulaC19H36N4O2
Molecular Weight352.52 g/mol
Exact Mass352.28
IUPAC Nameethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCN2CCC(C)CC2)C1
InChIInChI=1S/C19H36N4O2/c1-4-25-18(24)17-7-5-12-23(15-17)19(20-3)21-10-6-11-22-13-8-16(2)9-14-22/h16-17H,4-15H2,1-3H3,(H,20,21)
InChIKeyJPPIBXQBGKIEAY-UHFFFAOYSA-N
XLogP1.96
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.96
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

ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
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'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154957
ethyl 1-[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347
ethyl 1-[N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994394
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239
N',3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111145115

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994781) is ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCCCN2CCC(C)CC2)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is JPPIBXQBGKIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2/c1-4-25-18(24)17-7-5-12-23(15-17)19(20-3)21-10-6-11-22-13-8-16(2)9-14-22/h16-17H,4-15H2,1-3H3,(H,20,21).
What are the key properties of ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 1.96, 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-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).