ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C24H37IN4O4 — CID 110995048

IUPACethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C24H36N4O4.HI/c1-3-25-24(28-15-5-6-19(16-28)23(30)31-4-2)26-14-13-18-7-11-21(12-8-18)32-17-22(29)27-20-9-10-20;/h7-8,11-12,19-20H,3-6,9-10,13-17H2,1-2H3,(H,25,26)(H,27,29);1H
InChIKeyCTVWXLMPBLTEIX-UHFFFAOYSA-N
MW572.49 g/mol
LogP2.75
Rot. Bonds10

About ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110995048) has the molecular formula C24H37IN4O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110995048
Molecular FormulaC24H37IN4O4
Molecular Weight572.49 g/mol
Exact Mass572.19
IUPAC Nameethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C24H36N4O4.HI/c1-3-25-24(28-15-5-6-19(16-28)23(30)31-4-2)26-14-13-18-7-11-21(12-8-18)32-17-22(29)27-20-9-10-20;/h7-8,11-12,19-20H,3-6,9-10,13-17H2,1-2H3,(H,25,26)(H,27,29);1H
InChIKeyCTVWXLMPBLTEIX-UHFFFAOYSA-N
XLogP2.75
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 52.75
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'}

Analyze ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide with MolForge

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Related Compounds

N-cyclopropyl-2-[4-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]phenoxy]acetamide
CID 111211707
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994047
N-cyclopropyl-2-[4-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111748450
ethyl 1-[N-ethyl-N'-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994908
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
N-cyclopropyl-2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 109487999
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
ethyl 1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993234

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110995048) is ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is CTVWXLMPBLTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4.HI/c1-3-25-24(28-15-5-6-19(16-28)23(30)31-4-2)26-14-13-18-7-11-21(12-8-18)32-17-22(29)27-20-9-10-20;/h7-8,11-12,19-20H,3-6,9-10,13-17H2,1-2H3,(H,25,26)(H,27,29);1H.
What are the key properties of ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 572.49 g/mol, XLogP of 2.75, 10 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-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110995048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).