ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C19H31IN4O3 — CID 110993334

IUPACethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N\C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-12-26-17-15(8-6-10-21-17)13-22-19(20-3)23-11-7-9-16(14-23)18(24)25-5-2;/h6,8,10,16H,4-5,7,9,11-14H2,1-3H3,(H,20,22);1H
InChIKeyIMQJTXFBQVZYMH-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.84
Rot. Bonds7

About ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993334) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993334
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Nameethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCCOc1ncccc1CN/C(=N\C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H30N4O3.HI/c1-4-12-26-17-15(8-6-10-21-17)13-22-19(20-3)23-11-7-9-16(14-23)18(24)25-5-2;/h6,8,10,16H,4-5,7,9,11-14H2,1-3H3,(H,20,22);1H
InChIKeyIMQJTXFBQVZYMH-UHFFFAOYSA-N
XLogP2.84
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110992996
ethyl 1-[N-[[2-(dimethylamino)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993282
ethyl 4-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163672
ethyl 1-[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994885
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
N-[(2-ethoxy-3-pyridinyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144415
ethyl 1-[N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993166
ethyl 1-[N-[(2-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110995019
ethyl 1-[N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993236
tert-butyl N-[1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728932
ethyl 1-[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993757
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993334) is ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCCOc1ncccc1CN/C(=N\C)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is IMQJTXFBQVZYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-4-12-26-17-15(8-6-10-21-17)13-22-19(20-3)23-11-7-9-16(14-23)18(24)25-5-2;/h6,8,10,16H,4-5,7,9,11-14H2,1-3H3,(H,20,22);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).