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

C19H34N4O3S — CID 111254969

IUPACmethyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H34N4O3S/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)
InChIKeyQPGDVLPNQCUWDC-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.04
Rot. Bonds5

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

methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254969) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254969
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Namemethyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C19H34N4O3S/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)
InChIKeyQPGDVLPNQCUWDC-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.04
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'}

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Related Compounds

methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254968
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
methyl 1-[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111254653
1-ethyl-3-(2-methoxyethyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 110939275
N-ethyl-2-(2-methylphenyl)-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]morpholine-4-carboximidamide
CID 109479787
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-butan-2-yl-3-ethyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110943172

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?
The IUPAC name of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254969) is methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC1(N2CCOCC2)CCSC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is QPGDVLPNQCUWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S/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).
What are the key properties of methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 398.57 g/mol, XLogP of 1.04, 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 is sourced from PubChem (CID 111254969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).