tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide

C16H34IN5O2 — CID 111070957

IUPACtert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(C)C(=NCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)C.I
InChIInChI=1S/C16H33N5O2.HI/c1-16(2,3)23-15(22)21-12-10-20(11-13-21)9-8-17-14(18(4)5)19(6)7;/h8-13H2,1-7H3;1H
InChIKeyDOUHSPNSRWUKKX-UHFFFAOYSA-N
MW455.39 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111070957) has the molecular formula C16H34IN5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111070957
Molecular FormulaC16H34IN5O2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCN(C)C(=NCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)C.I
InChIInChI=1S/C16H33N5O2.HI/c1-16(2,3)23-15(22)21-12-10-20(11-13-21)9-8-17-14(18(4)5)19(6)7;/h8-13H2,1-7H3;1H
InChIKeyDOUHSPNSRWUKKX-UHFFFAOYSA-N
XLogP1.64
TPSA51.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
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-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[[bis(dimethylamino)methylideneamino]methyl]piperidine-1-carboxylate
CID 111063022
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 66649624
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111070957) is tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide is CN(C)C(=NCCN1CCN(C(=O)OC(C)(C)C)CC1)N(C)C.I.
What is the InChIKey of tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is DOUHSPNSRWUKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2.HI/c1-16(2,3)23-15(22)21-12-10-20(11-13-21)9-8-17-14(18(4)5)19(6)7;/h8-13H2,1-7H3;1H.
What are the key properties of tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[bis(dimethylamino)methylideneamino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).