methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H34IN3O3 — CID 111254092

IUPACmethyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCCOc1cc(C)cc(C)c1C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H33N3O3.HI/c1-15-13-16(2)17(3)19(14-15)27-12-6-9-23-21(22-4)24-10-7-18(8-11-24)20(25)26-5;/h13-14,18H,6-12H2,1-5H3,(H,22,23);1H
InChIKeyBECNHHYKKSOOFT-UHFFFAOYSA-N
MW503.43 g/mol
LogP3.46
Rot. Bonds6

About methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254092) has the molecular formula C21H34IN3O3 and a molecular weight of 503.43 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254092
Molecular FormulaC21H34IN3O3
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC Namemethyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(\NCCCOc1cc(C)cc(C)c1C)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C21H33N3O3.HI/c1-15-13-16(2)17(3)19(14-15)27-12-6-9-23-21(22-4)24-10-7-18(8-11-24)20(25)26-5;/h13-14,18H,6-12H2,1-5H3,(H,22,23);1H
InChIKeyBECNHHYKKSOOFT-UHFFFAOYSA-N
XLogP3.46
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 53.46
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'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
methyl 1-[N'-methyl-N-(3-octoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252452
methyl 1-[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254878
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322
methyl 1-[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254519
methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254092) is methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCCCOc1cc(C)cc(C)c1C)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is BECNHHYKKSOOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.HI/c1-15-13-16(2)17(3)19(14-15)27-12-6-9-23-21(22-4)24-10-7-18(8-11-24)20(25)26-5;/h13-14,18H,6-12H2,1-5H3,(H,22,23);1H.
What are the key properties of methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[3-(2,3,5-trimethylphenoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).