tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C22H37IN4O2 — CID 110948103

IUPACtert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H36N4O2.HI/c1-6-23-20(25-17(2)19-12-8-7-9-13-19)24-15-18-11-10-14-26(16-18)21(27)28-22(3,4)5;/h7-9,12-13,17-18H,6,10-11,14-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyMIKGCHFLRITSRJ-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110948103) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110948103
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Nametert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C22H36N4O2.HI/c1-6-23-20(25-17(2)19-12-8-7-9-13-19)24-15-18-11-10-14-26(16-18)21(27)28-22(3,4)5;/h7-9,12-13,17-18H,6,10-11,14-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyMIKGCHFLRITSRJ-UHFFFAOYSA-N
XLogP4.57
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110948427
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111349411
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111349412
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111344211
tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111213406
tert-butyl 3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111017238
tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111919265
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110948103) is tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NC(C)c1ccccc1.I.
What is the InChIKey of tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MIKGCHFLRITSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-6-23-20(25-17(2)19-12-8-7-9-13-19)24-15-18-11-10-14-26(16-18)21(27)28-22(3,4)5;/h7-9,12-13,17-18H,6,10-11,14-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110948103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).