tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C23H39IN4O3 — CID 109418579

IUPACtert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C23H38N4O3.HI/c1-6-24-20(26-17-23(5,29)19-10-8-7-9-11-19)25-16-18-12-14-27(15-13-18)21(28)30-22(2,3)4;/h7-11,18,29H,6,12-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyUVSRVXOZWZWLEF-UHFFFAOYSA-N
MW546.49 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109418579) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109418579
Molecular FormulaC23H39IN4O3
Molecular Weight546.49 g/mol
Exact Mass546.21
IUPAC Nametert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C23H38N4O3.HI/c1-6-24-20(26-17-23(5,29)19-10-8-7-9-11-19)25-16-18-12-14-27(15-13-18)21(28)30-22(2,3)4;/h7-11,18,29H,6,12-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyUVSRVXOZWZWLEF-UHFFFAOYSA-N
XLogP3.71
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.49
LogP ≤ 53.71
H-Bond Donors ≤ 53
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'}

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Related Compounds

tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111940350
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417649
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
tert-butyl 3-[[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111663979
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine
CID 111868436
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 109418579) is tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is UVSRVXOZWZWLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-6-24-20(26-17-23(5,29)19-10-8-7-9-11-19)25-16-18-12-14-27(15-13-18)21(28)30-22(2,3)4;/h7-11,18,29H,6,12-17H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109418579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).