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

C16H31IN4O3 — CID 111252150

IUPACmethyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-5-6-9-17-16(18-12-14(21)19(2)3)20-10-7-13(8-11-20)15(22)23-4;/h13H,5-12H2,1-4H3,(H,17,18);1H
InChIKeyVMHMBYGLLJSRMS-UHFFFAOYSA-N
MW454.35 g/mol
LogP1.32
Rot. Bonds6

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

methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252150) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252150
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Namemethyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-5-6-9-17-16(18-12-14(21)19(2)3)20-10-7-13(8-11-20)15(22)23-4;/h13H,5-12H2,1-4H3,(H,17,18);1H
InChIKeyVMHMBYGLLJSRMS-UHFFFAOYSA-N
XLogP1.32
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037556
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
2-[[butylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043742
methyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254473
2-[[butylamino-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043401
methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252452
methyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252677
methyl 1-(N'-butyl-N-ethylcarbamimidoyl)piperidine-4-carboxylate
CID 111251969

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252150) is methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is VMHMBYGLLJSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-5-6-9-17-16(18-12-14(21)19(2)3)20-10-7-13(8-11-20)15(22)23-4;/h13H,5-12H2,1-4H3,(H,17,18);1H.
What are the key properties of methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 454.35 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 methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).