tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C19H38IN5O2S — CID 111530406

IUPACtert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H37N5O2S.HI/c1-19(2,3)26-18(25)24-12-10-23(11-13-24)9-8-21-17(20-4)22-15-6-7-16(14-15)27-5;/h15-16H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyXLFKZHCEIXMDPA-UHFFFAOYSA-N
MW527.52 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111530406) has the molecular formula C19H38IN5O2S and a molecular weight of 527.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111530406
Molecular FormulaC19H38IN5O2S
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Nametert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H37N5O2S.HI/c1-19(2,3)26-18(25)24-12-10-23(11-13-24)9-8-21-17(20-4)22-15-6-7-16(14-15)27-5;/h15-16H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyXLFKZHCEIXMDPA-UHFFFAOYSA-N
XLogP2.61
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
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tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
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tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
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tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
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N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide
CID 111529183
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
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tert-butyl 3-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111530406) is tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is C/N=C(\NCCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCC(SC)C1.I.
What is the InChIKey of tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is XLFKZHCEIXMDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2S.HI/c1-19(2,3)26-18(25)24-12-10-23(11-13-24)9-8-21-17(20-4)22-15-6-7-16(14-15)27-5;/h15-16H,6-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111530406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).