ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H36IN5O3 — CID 111030447

IUPACethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(c2cccc(OC)c2)N2CCCC2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-3-30-22(28)27-13-9-18(10-14-27)25-21(23)24-16-20(26-11-4-5-12-26)17-7-6-8-19(15-17)29-2;/h6-8,15,18,20H,3-5,9-14,16H2,1-2H3,(H3,23,24,25);1H
InChIKeyIKGOCRMCWPOUFV-UHFFFAOYSA-N
MW545.47 g/mol
LogP2.98
Rot. Bonds7

About ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111030447) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111030447
Molecular FormulaC22H36IN5O3
Molecular Weight545.47 g/mol
Exact Mass545.19
IUPAC Nameethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(c2cccc(OC)c2)N2CCCC2)CC1.I
InChIInChI=1S/C22H35N5O3.HI/c1-3-30-22(28)27-13-9-18(10-14-27)25-21(23)24-16-20(26-11-4-5-12-26)17-7-6-8-19(15-17)29-2;/h6-8,15,18,20H,3-5,9-14,16H2,1-2H3,(H3,23,24,25);1H
InChIKeyIKGOCRMCWPOUFV-UHFFFAOYSA-N
XLogP2.98
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
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 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111030448
ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111029870
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163798
ethyl 4-[[N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820702
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111597665
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-prop-2-enylguanidine
CID 110913763
1-(2-methoxyethyl)-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110913764
ethyl 4-[[N'-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111029355
ethyl 1-[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111030447) is ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CC(c2cccc(OC)c2)N2CCCC2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is IKGOCRMCWPOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-3-30-22(28)27-13-9-18(10-14-27)25-21(23)24-16-20(26-11-4-5-12-26)17-7-6-8-19(15-17)29-2;/h6-8,15,18,20H,3-5,9-14,16H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111030447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).