methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H35IN4O3S — CID 111254968

IUPACmethyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H34N4O3S.HI/c1-3-20-18(22-7-4-16(5-8-22)17(24)25-2)21-14-19(6-13-27-15-19)23-9-11-26-12-10-23;/h16H,3-15H2,1-2H3,(H,20,21);1H
InChIKeyXOPACATTZPDDKA-UHFFFAOYSA-N
MW526.49 g/mol
LogP1.66
Rot. Bonds5

About methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254968) has the molecular formula C19H35IN4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111254968
Molecular FormulaC19H35IN4O3S
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Namemethyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C19H34N4O3S.HI/c1-3-20-18(22-7-4-16(5-8-22)17(24)25-2)21-14-19(6-13-27-15-19)23-9-11-26-12-10-23;/h16H,3-15H2,1-2H3,(H,20,21);1H
InChIKeyXOPACATTZPDDKA-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 51.66
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 methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254969
methyl 1-[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255239
ethyl 1-[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156146
N-ethyl-2,2-dimethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109487747
N-[2-[[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927900
methyl 1-[N-ethyl-N'-[(1-methylcyclopropyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 119161269
N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946427
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
methyl 1-[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254653
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110943171
1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111159222

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254968) is methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is XOPACATTZPDDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S.HI/c1-3-20-18(22-7-4-16(5-8-22)17(24)25-2)21-14-19(6-13-27-15-19)23-9-11-26-12-10-23;/h16H,3-15H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).