ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C17H33IN4O3 — CID 110037252

IUPACethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NC(C)CC)C1.I
InChIInChI=1S/C17H32N4O3.HI/c1-6-13(3)19-17(18-11-15(22)20(4)5)21-10-8-9-14(12-21)16(23)24-7-2;/h13-14H,6-12H2,1-5H3,(H,18,19);1H
InChIKeyOJPWXJXLOMPCNV-UHFFFAOYSA-N
MW468.38 g/mol
LogP1.71
Rot. Bonds6

About ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110037252) has the molecular formula C17H33IN4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110037252
Molecular FormulaC17H33IN4O3
Molecular Weight468.38 g/mol
Exact Mass468.16
IUPAC Nameethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NC(C)CC)C1.I
InChIInChI=1S/C17H32N4O3.HI/c1-6-13(3)19-17(18-11-15(22)20(4)5)21-10-8-9-14(12-21)16(23)24-7-2;/h13-14H,6-12H2,1-5H3,(H,18,19);1H
InChIKeyOJPWXJXLOMPCNV-UHFFFAOYSA-N
XLogP1.71
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-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 (3R)-1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109849103
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993522
ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993524
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994392
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499822
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499823
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499828
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499829
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 112017713
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 112017714
ethyl (4R,5S)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 1851378
ethyl (4S,5S)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4-propan-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 1851381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110037252) is ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/CC(=O)N(C)C)NC(C)CC)C1.I.
What is the InChIKey of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is OJPWXJXLOMPCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3.HI/c1-6-13(3)19-17(18-11-15(22)20(4)5)21-10-8-9-14(12-21)16(23)24-7-2;/h13-14H,6-12H2,1-5H3,(H,18,19);1H.
What are the key properties of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).