methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C24H33IN4O3 — CID 111252232

IUPACmethyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-5-25-24(28-12-9-20(10-13-28)23(29)30-4)27-16-19-8-11-26-22(15-19)31-21-7-6-17(2)18(3)14-21;/h6-8,11,14-15,20H,5,9-10,12-13,16H2,1-4H3,(H,25,27);1H
InChIKeyRLHVONAYAGUOBA-UHFFFAOYSA-N
MW552.46 g/mol
LogP4.46
Rot. Bonds6

About methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252232) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111252232
Molecular FormulaC24H33IN4O3
Molecular Weight552.46 g/mol
Exact Mass552.16
IUPAC Namemethyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C24H32N4O3.HI/c1-5-25-24(28-12-9-20(10-13-28)23(29)30-4)27-16-19-8-11-26-22(15-19)31-21-7-6-17(2)18(3)14-21;/h6-8,11,14-15,20H,5,9-10,12-13,16H2,1-4H3,(H,25,27);1H
InChIKeyRLHVONAYAGUOBA-UHFFFAOYSA-N
XLogP4.46
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 54.46
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'}

Analyze methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737588
ethyl 1-[N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155978
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253880
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
N-ethyl-N'-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955872
ethyl 1-[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154857
methyl 1-[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254580
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254216
methyl 1-[N-ethyl-N'-[[3-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253537
methyl 1-[N-ethyl-N'-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252330

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252232) is methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccnc(Oc2ccc(C)c(C)c2)c1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is RLHVONAYAGUOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-5-25-24(28-12-9-20(10-13-28)23(29)30-4)27-16-19-8-11-26-22(15-19)31-21-7-6-17(2)18(3)14-21;/h6-8,11,14-15,20H,5,9-10,12-13,16H2,1-4H3,(H,25,27);1H.
What are the key properties of methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).