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

C17H33IN4O3 — CID 110037240

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC(C)C)C1.I
InChIInChI=1S/C17H32N4O3.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;/h13-14H,6-12H2,1-5H3,(H,18,19);1H
InChIKeyCMMRGEHBGJTTCV-UHFFFAOYSA-N
MW468.38 g/mol
LogP1.57
Rot. Bonds6

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

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110037240) has the molecular formula C17H33IN4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110037240
Molecular FormulaC17H33IN4O3
Molecular Weight468.38 g/mol
Exact Mass468.16
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC(C)C)C1.I
InChIInChI=1S/C17H32N4O3.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;/h13-14H,6-12H2,1-5H3,(H,18,19);1H
InChIKeyCMMRGEHBGJTTCV-UHFFFAOYSA-N
XLogP1.57
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 51.57
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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Related Compounds

ethyl (3S)-1-[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848624
ethyl (3S)-1-[N-ethyl-N'-(3-fluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848678
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109849103
ethyl (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 109849104
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993318
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994390
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994392
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499822
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499823
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499828
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499829
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 112017713

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110037240) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NCC(C)C)C1.I.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is CMMRGEHBGJTTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3.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;/h13-14H,6-12H2,1-5H3,(H,18,19);1H.
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 1.57, 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-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110037240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).