tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C21H34FIN4O3 — CID 111990974

IUPACtert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H33FN4O3.HI/c1-5-23-19(24-13-18(27)15-8-10-16(22)11-9-15)25-17-7-6-12-26(14-17)20(28)29-21(2,3)4;/h8-11,17-18,27H,5-7,12-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyWQPLQWWCWHHPHD-UHFFFAOYSA-N
MW536.43 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111990974) has the molecular formula C21H34FIN4O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111990974
Molecular FormulaC21H34FIN4O3
Molecular Weight536.43 g/mol
Exact Mass536.17
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCCN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H33FN4O3.HI/c1-5-23-19(24-13-18(27)15-8-10-16(22)11-9-15)25-17-7-6-12-26(14-17)20(28)29-21(2,3)4;/h8-11,17-18,27H,5-7,12-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyWQPLQWWCWHHPHD-UHFFFAOYSA-N
XLogP3.43
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.43
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 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111995442
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466096
tert-butyl 3-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465564
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111995443
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111991183
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111997383
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993920
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 111799313
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111990974) is tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)NC1CCCN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WQPLQWWCWHHPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O3.HI/c1-5-23-19(24-13-18(27)15-8-10-16(22)11-9-15)25-17-7-6-12-26(14-17)20(28)29-21(2,3)4;/h8-11,17-18,27H,5-7,12-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 536.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111990974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).