tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H41IN6O2 — CID 111070477

IUPACtert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN1CCN(CC(C)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.I
InChIInChI=1S/C20H40N6O2.HI/c1-6-23-7-9-24(10-8-23)16-17(2)15-22-18(21)25-11-13-26(14-12-25)19(27)28-20(3,4)5;/h17H,6-16H2,1-5H3,(H2,21,22);1H
InChIKeyIDYYFEOJGIRNBM-UHFFFAOYSA-N
MW524.49 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111070477) has the molecular formula C20H41IN6O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111070477
Molecular FormulaC20H41IN6O2
Molecular Weight524.49 g/mol
Exact Mass524.23
IUPAC Nametert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN1CCN(CC(C)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.I
InChIInChI=1S/C20H40N6O2.HI/c1-6-23-7-9-24(10-8-23)16-17(2)15-22-18(21)25-11-13-26(14-12-25)19(27)28-20(3,4)5;/h17H,6-16H2,1-5H3,(H2,21,22);1H
InChIKeyIDYYFEOJGIRNBM-UHFFFAOYSA-N
XLogP1.75
TPSA77.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 3-[[N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466549
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CID 111055140
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111820088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111070477) is tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN1CCN(CC(C)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is IDYYFEOJGIRNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O2.HI/c1-6-23-7-9-24(10-8-23)16-17(2)15-22-18(21)25-11-13-26(14-12-25)19(27)28-20(3,4)5;/h17H,6-16H2,1-5H3,(H2,21,22);1H.
What are the key properties of tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).