ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H29IN4O3S — CID 111156854

IUPACethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCNC(=O)c2cccs2)CC1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-3-25-17(24)14-7-11-22(12-8-14)18(19-2)21-10-5-9-20-16(23)15-6-4-13-26-15;/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyUOULQHPFJDZFCB-UHFFFAOYSA-N
MW508.43 g/mol
LogP2.34
Rot. Bonds7

About ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156854) has the molecular formula C18H29IN4O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156854
Molecular FormulaC18H29IN4O3S
Molecular Weight508.43 g/mol
Exact Mass508.10
IUPAC Nameethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCNC(=O)c2cccs2)CC1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-3-25-17(24)14-7-11-22(12-8-14)18(19-2)21-10-5-9-20-16(23)15-6-4-13-26-15;/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyUOULQHPFJDZFCB-UHFFFAOYSA-N
XLogP2.34
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 52.34
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'}

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Related Compounds

ethyl 1-[2-(thiophene-2-carbonylamino)acetyl]piperidine-4-carboxylate
CID 27555265
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111724100
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 1-[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156274
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N-[2-(5-iodothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157975
ethyl 1-[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157599

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156854) is ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCCNC(=O)c2cccs2)CC1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is UOULQHPFJDZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.HI/c1-3-25-17(24)14-7-11-22(12-8-14)18(19-2)21-10-5-9-20-16(23)15-6-4-13-26-15;/h4,6,13-14H,3,5,7-12H2,1-2H3,(H,19,21)(H,20,23);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[3-(thiophene-2-carbonylamino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).