ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C23H35IN6O3 — CID 110056141

IUPACethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CCc2ccco2)N2CCC(c3cnn(C)c3)C2)CC1.I
InChIInChI=1S/C23H34N6O3.HI/c1-3-31-23(30)28-12-8-20(9-13-28)26-22(24-10-6-21-5-4-14-32-21)29-11-7-18(17-29)19-15-25-27(2)16-19;/h4-5,14-16,18,20H,3,6-13,17H2,1-2H3,(H,24,26);1H
InChIKeyOKHANNNAPDJLJO-UHFFFAOYSA-N
MW570.48 g/mol
LogP3.23
Rot. Bonds6

About ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110056141) has the molecular formula C23H35IN6O3 and a molecular weight of 570.48 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110056141
Molecular FormulaC23H35IN6O3
Molecular Weight570.48 g/mol
Exact Mass570.18
IUPAC Nameethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CCc2ccco2)N2CCC(c3cnn(C)c3)C2)CC1.I
InChIInChI=1S/C23H34N6O3.HI/c1-3-31-23(30)28-12-8-20(9-13-28)26-22(24-10-6-21-5-4-14-32-21)29-11-7-18(17-29)19-15-25-27(2)16-19;/h4-5,14-16,18,20H,3,6-13,17H2,1-2H3,(H,24,26);1H
InChIKeyOKHANNNAPDJLJO-UHFFFAOYSA-N
XLogP3.23
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-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

ethyl 4-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110053361
N-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N'-propylpyrrolidine-1-carboximidamide
CID 110056132
N'-[2-(furan-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056139
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111740686
ethyl 1-[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110053251
N-cyclopropyl-N'-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740766
N-[2-(furan-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056147
4-acetyl-N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111493547
ethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(thian-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110056772
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
N-cyclohexyl-N'-[2-(furan-2-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956337
N-cyclopropyl-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110056141) is ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/CCc2ccco2)N2CCC(c3cnn(C)c3)C2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is OKHANNNAPDJLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3.HI/c1-3-31-23(30)28-12-8-20(9-13-28)26-22(24-10-6-21-5-4-14-32-21)29-11-7-18(17-29)19-15-25-27(2)16-19;/h4-5,14-16,18,20H,3,6-13,17H2,1-2H3,(H,24,26);1H.
What are the key properties of ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 570.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(furan-2-yl)ethyl]-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110056141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).