methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C22H34ClIN4O2 — CID 111255154

IUPACmethyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H33ClN4O2.HI/c1-4-24-22(26-11-8-18(9-12-26)21(28)29-3)25-14-17-7-10-27(15-17)20-13-19(23)6-5-16(20)2;/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3,(H,24,25);1H
InChIKeyRZGUVAKPEDYEGD-UHFFFAOYSA-N
MW548.90 g/mol
LogP3.94
Rot. Bonds5

About methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111255154) has the molecular formula C22H34ClIN4O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111255154
Molecular FormulaC22H34ClIN4O2
Molecular Weight548.90 g/mol
Exact Mass548.14
IUPAC Namemethyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C22H33ClN4O2.HI/c1-4-24-22(26-11-8-18(9-12-26)21(28)29-3)25-14-17-7-10-27(15-17)20-13-19(23)6-5-16(20)2;/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3,(H,24,25);1H
InChIKeyRZGUVAKPEDYEGD-UHFFFAOYSA-N
XLogP3.94
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.90
LogP ≤ 53.94
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

4-acetyl-N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963322
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418
N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207990
methyl 1-[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252580
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941319
ethyl 1-[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156872
methyl 1-[N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252670
methyl 1-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253197
methyl 1-[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252217
methyl 1-[N'-[2-(2,4-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255311
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747660
methyl 1-[N-ethyl-N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111251891

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111255154) is methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is RZGUVAKPEDYEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O2.HI/c1-4-24-22(26-11-8-18(9-12-26)21(28)29-3)25-14-17-7-10-27(15-17)20-13-19(23)6-5-16(20)2;/h5-6,13,17-18H,4,7-12,14-15H2,1-3H3,(H,24,25);1H.
What are the key properties of methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 548.90 g/mol, XLogP of 3.94, 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-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111255154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).