ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H34IN5O3S — CID 110045880

IUPACethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCS2)CC1.I
InChIInChI=1S/C18H33N5O3S.HI/c1-4-26-18(25)23-9-7-14(8-10-23)21-17(20-13-16(24)22(2)3)19-12-15-6-5-11-27-15;/h14-15H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyYFINIZJYHRIRRH-UHFFFAOYSA-N
MW527.47 g/mol
LogP1.74
Rot. Bonds6

About ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110045880) has the molecular formula C18H34IN5O3S and a molecular weight of 527.47 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110045880
Molecular FormulaC18H34IN5O3S
Molecular Weight527.47 g/mol
Exact Mass527.14
IUPAC Nameethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCS2)CC1.I
InChIInChI=1S/C18H33N5O3S.HI/c1-4-26-18(25)23-9-7-14(8-10-23)21-17(20-13-16(24)22(2)3)19-12-15-6-5-11-27-15;/h14-15H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyYFINIZJYHRIRRH-UHFFFAOYSA-N
XLogP1.74
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 51.74
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 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-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

ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
2-[[[(1-benzylpiperidin-4-yl)amino]-(thiolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045827
ethyl 4-[[N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033864
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110044916
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040430
ethyl 4-[[N-(3-cyclohexyloxypropyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111863029
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862973
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110047721
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862957
ethyl 4-[[N-[2-(3-chlorophenyl)ethyl]-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862492
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110045880) is ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCS2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is YFINIZJYHRIRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O3S.HI/c1-4-26-18(25)23-9-7-14(8-10-23)21-17(20-13-16(24)22(2)3)19-12-15-6-5-11-27-15;/h14-15H,4-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 527.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiolan-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110045880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).