ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C24H40IN5O2 — CID 111329667

IUPACethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C24H39N5O2.HI/c1-3-25-23(27-22-12-16-29(17-13-22)24(30)31-4-2)26-18-21-11-15-28(19-21)14-10-20-8-6-5-7-9-20;/h5-9,21-22H,3-4,10-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyJFPCQUMLJANHDY-UHFFFAOYSA-N
MW557.52 g/mol
LogP3.35
Rot. Bonds8

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

ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329667) has the molecular formula C24H40IN5O2 and a molecular weight of 557.52 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329667
Molecular FormulaC24H40IN5O2
Molecular Weight557.52 g/mol
Exact Mass557.22
IUPAC Nameethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCc2ccccc2)C1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C24H39N5O2.HI/c1-3-25-23(27-22-12-16-29(17-13-22)24(30)31-4-2)26-18-21-11-15-28(19-21)14-10-20-8-6-5-7-9-20;/h5-9,21-22H,3-4,10-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyJFPCQUMLJANHDY-UHFFFAOYSA-N
XLogP3.35
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
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'}

Analyze ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986773
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 110986774
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329667) is ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCN(CCc2ccccc2)C1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is JFPCQUMLJANHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2.HI/c1-3-25-23(27-22-12-16-29(17-13-22)24(30)31-4-2)26-18-21-11-15-28(19-21)14-10-20-8-6-5-7-9-20;/h5-9,21-22H,3-4,10-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 557.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).