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

C15H30IN5O3 — CID 110040430

IUPACmethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OC)CC1.I
InChIInChI=1S/C15H29N5O3.HI/c1-5-8-16-14(17-11-13(21)19(2)3)18-12-6-9-20(10-7-12)15(22)23-4;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyKZUWAGFXRHGYBE-UHFFFAOYSA-N
MW455.34 g/mol
LogP0.87
Rot. Bonds5

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

methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110040430) has the molecular formula C15H30IN5O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110040430
Molecular FormulaC15H30IN5O3
Molecular Weight455.34 g/mol
Exact Mass455.14
IUPAC Namemethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OC)CC1.I
InChIInChI=1S/C15H29N5O3.HI/c1-5-8-16-14(17-11-13(21)19(2)3)18-12-6-9-20(10-7-12)15(22)23-4;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyKZUWAGFXRHGYBE-UHFFFAOYSA-N
XLogP0.87
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
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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Related Compounds

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
N,N-dimethyl-2-[[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110039210
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040197
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039589
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110044916
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040497
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033864

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110040430) is methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)OC)CC1.I.
What is the InChIKey of methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KZUWAGFXRHGYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O3.HI/c1-5-8-16-14(17-11-13(21)19(2)3)18-12-6-9-20(10-7-12)15(22)23-4;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110040430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).