ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

C17H32N4O2 — CID 110994635

IUPACethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(C)N(C)C2CC2)C1
InChIInChI=1S/C17H32N4O2/c1-5-23-16(22)14-7-6-10-21(12-14)17(18-3)19-11-13(2)20(4)15-8-9-15/h13-15H,5-12H2,1-4H3,(H,18,19)
InChIKeyKDGKNIWHHNTVII-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.32
Rot. Bonds6

About ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994635) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
PubChem CID110994635
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Nameethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC(C)N(C)C2CC2)C1
InChIInChI=1S/C17H32N4O2/c1-5-23-16(22)14-7-6-10-21(12-14)17(18-3)19-11-13(2)20(4)15-8-9-15/h13-15H,5-12H2,1-4H3,(H,18,19)
InChIKeyKDGKNIWHHNTVII-UHFFFAOYSA-N
XLogP1.32
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.32
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'}

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Related Compounds

ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995022
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561
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-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995177
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
3-O-ethyl 1-O-propan-2-yl (3S)-piperidine-1,3-dicarboxylate
CID 115536035
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
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994447

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate (CID 110994635) is ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCC(C)N(C)C2CC2)C1.
What is the InChIKey of ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
The InChIKey is KDGKNIWHHNTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-5-23-16(22)14-7-6-10-21(12-14)17(18-3)19-11-13(2)20(4)15-8-9-15/h13-15H,5-12H2,1-4H3,(H,18,19).
What are the key properties of ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).