methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H34IN3O3 — CID 111253426

IUPACmethyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2OC)CCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H33N3O3.HI/c1-23-21(25-14-10-17(11-15-25)20(26)28-3)24-16-22(12-6-7-13-22)18-8-4-5-9-19(18)27-2;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,23,24);1H
InChIKeyLDBKJUTWKXXBDX-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.59
Rot. Bonds5

About methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253426) has the molecular formula C22H34IN3O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253426
Molecular FormulaC22H34IN3O3
Molecular Weight515.44 g/mol
Exact Mass515.16
IUPAC Namemethyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2OC)CCCC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H33N3O3.HI/c1-23-21(25-14-10-17(11-15-25)20(26)28-3)24-16-22(12-6-7-13-22)18-8-4-5-9-19(18)27-2;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,23,24);1H
InChIKeyLDBKJUTWKXXBDX-UHFFFAOYSA-N
XLogP3.59
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.59
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

methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736022
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724296
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252880
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252881
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrrolidine-1-carboxamide
CID 60612311
3-hydroxy-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]piperidine-1-carboxamide
CID 110903329
methyl 1-[N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254642
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487472
4-[[1-(2-methoxyphenyl)cyclopentyl]methylamino]piperidine-1-carboxamide
CID 75427727
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253426) is methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(/NCC1(c2ccccc2OC)CCCC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LDBKJUTWKXXBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.HI/c1-23-21(25-14-10-17(11-15-25)20(26)28-3)24-16-22(12-6-7-13-22)18-8-4-5-9-19(18)27-2;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,23,24);1H.
What are the key properties of methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).