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

C17H31IN4O3 — CID 110037546

IUPACmethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C17H30N4O3.HI/c1-20(2)15(22)12-18-17(19-14-6-4-5-7-14)21-10-8-13(9-11-21)16(23)24-3;/h13-14H,4-12H2,1-3H3,(H,18,19);1H
InChIKeyZBYUEBBPFSXSMO-UHFFFAOYSA-N
MW466.36 g/mol
LogP1.47
Rot. Bonds4

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

methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 110037546) has the molecular formula C17H31IN4O3 and a molecular weight of 466.36 g/mol. Its IUPAC name is methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID110037546
Molecular FormulaC17H31IN4O3
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC Namemethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCOC(=O)C1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C17H30N4O3.HI/c1-20(2)15(22)12-18-17(19-14-6-4-5-7-14)21-10-8-13(9-11-21)16(23)24-3;/h13-14H,4-12H2,1-3H3,(H,18,19);1H
InChIKeyZBYUEBBPFSXSMO-UHFFFAOYSA-N
XLogP1.47
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 51.47
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-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 110037546) is methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is COC(=O)C1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I.
What is the InChIKey of methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is ZBYUEBBPFSXSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3.HI/c1-20(2)15(22)12-18-17(19-14-6-4-5-7-14)21-10-8-13(9-11-21)16(23)24-3;/h13-14H,4-12H2,1-3H3,(H,18,19);1H.
What are the key properties of methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 110037546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).