methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C15H29IN4O3 — CID 110037558

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H28N4O3.HI/c1-5-8-16-15(17-11-13(20)18(2)3)19-9-6-12(7-10-19)14(21)22-4;/h12H,5-11H2,1-4H3,(H,16,17);1H
InChIKeyQZWKZMICVRYVNI-UHFFFAOYSA-N
MW440.33 g/mol
LogP0.93
Rot. Bonds5

About methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 110037558) has the molecular formula C15H29IN4O3 and a molecular weight of 440.33 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID110037558
Molecular FormulaC15H29IN4O3
Molecular Weight440.33 g/mol
Exact Mass440.13
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C15H28N4O3.HI/c1-5-8-16-15(17-11-13(20)18(2)3)19-9-6-12(7-10-19)14(21)22-4;/h12H,5-11H2,1-4H3,(H,16,17);1H
InChIKeyQZWKZMICVRYVNI-UHFFFAOYSA-N
XLogP0.93
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 110037558) is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is QZWKZMICVRYVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3.HI/c1-5-8-16-15(17-11-13(20)18(2)3)19-9-6-12(7-10-19)14(21)22-4;/h12H,5-11H2,1-4H3,(H,16,17);1H.
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 440.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 110037558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).