ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C20H31IN4O4 — CID 110993274

IUPACethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCNC(=O)c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H30N4O4.HI/c1-4-28-19(26)16-6-5-13-24(14-16)20(21-2)23-12-11-22-18(25)15-7-9-17(27-3)10-8-15;/h7-10,16H,4-6,11-14H2,1-3H3,(H,21,23)(H,22,25);1H
InChIKeyAGWFGURMBGPKFM-UHFFFAOYSA-N
MW518.40 g/mol
LogP1.89
Rot. Bonds7

About ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993274) has the molecular formula C20H31IN4O4 and a molecular weight of 518.40 g/mol. Its IUPAC name is ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993274
Molecular FormulaC20H31IN4O4
Molecular Weight518.40 g/mol
Exact Mass518.14
IUPAC Nameethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCNC(=O)c2ccc(OC)cc2)C1.I
InChIInChI=1S/C20H30N4O4.HI/c1-4-28-19(26)16-6-5-13-24(14-16)20(21-2)23-12-11-22-18(25)15-7-9-17(27-3)10-8-15;/h7-10,16H,4-6,11-14H2,1-3H3,(H,21,23)(H,22,25);1H
InChIKeyAGWFGURMBGPKFM-UHFFFAOYSA-N
XLogP1.89
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-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

4-methoxy-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111143939
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993678
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993679
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
ethyl 1-[N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994394
ethyl 1-[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993561

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993274) is ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCCNC(=O)c2ccc(OC)cc2)C1.I.
What is the InChIKey of ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is AGWFGURMBGPKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.HI/c1-4-28-19(26)16-6-5-13-24(14-16)20(21-2)23-12-11-22-18(25)15-7-9-17(27-3)10-8-15;/h7-10,16H,4-6,11-14H2,1-3H3,(H,21,23)(H,22,25);1H.
What are the key properties of ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).