ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C17H31IN4O3 — CID 110994558

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C17H30N4O3.HI/c1-6-24-16(23)14-8-7-9-21(12-14)17(18-10-13(2)3)19-11-15(22)20(4)5;/h14H,2,6-12H2,1,3-5H3,(H,18,19);1H
InChIKeyCBXFXBXBZOJNIG-UHFFFAOYSA-N
MW466.36 g/mol
LogP1.49
Rot. Bonds6

About ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994558) has the molecular formula C17H31IN4O3 and a molecular weight of 466.36 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994558
Molecular FormulaC17H31IN4O3
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C17H30N4O3.HI/c1-6-24-16(23)14-8-7-9-21(12-14)17(18-10-13(2)3)19-11-15(22)20(4)5;/h14H,2,6-12H2,1,3-5H3,(H,18,19);1H
InChIKeyCBXFXBXBZOJNIG-UHFFFAOYSA-N
XLogP1.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 51.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994558) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is CBXFXBXBZOJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3.HI/c1-6-24-16(23)14-8-7-9-21(12-14)17(18-10-13(2)3)19-11-15(22)20(4)5;/h14H,2,6-12H2,1,3-5H3,(H,18,19);1H.
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 1.49, 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-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).