tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C20H35IN4O2S — CID 111349411

IUPACtert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCc1cccs1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-5-21-18(22-11-10-17-9-7-13-27-17)23-14-16-8-6-12-24(15-16)19(25)26-20(2,3)4;/h7,9,13,16H,5-6,8,10-12,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeySLYCDTMIYMPTOG-UHFFFAOYSA-N
MW522.50 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111349411) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111349411
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Nametert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCc1cccs1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-5-21-18(22-11-10-17-9-7-13-27-17)23-14-16-8-6-12-24(15-16)19(25)26-20(2,3)4;/h7,9,13,16H,5-6,8,10-12,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeySLYCDTMIYMPTOG-UHFFFAOYSA-N
XLogP4.11
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111349412
tert-butyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
tert-butyl 3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111213406
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111344211
tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110948103
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350076
tert-butyl 3-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147416
1-ethyl-3-(2-thiophen-2-ylethyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111348990
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-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111547500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111349411) is tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCc1cccs1.I.
What is the InChIKey of tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is SLYCDTMIYMPTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-5-21-18(22-11-10-17-9-7-13-27-17)23-14-16-8-6-12-24(15-16)19(25)26-20(2,3)4;/h7,9,13,16H,5-6,8,10-12,14-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111349411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).