tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

C19H40IN5O3 — CID 110976406

IUPACtert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H39N5O3.HI/c1-6-20-17(22-10-8-16-26-5)21-9-7-11-23-12-14-24(15-13-23)18(25)27-19(2,3)4;/h6-16H2,1-5H3,(H2,20,21,22);1H
InChIKeyJZTFPRKBJSQTHP-UHFFFAOYSA-N
MW513.47 g/mol
LogP2.14
Rot. Bonds9

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

tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110976406) has the molecular formula C19H40IN5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110976406
Molecular FormulaC19H40IN5O3
Molecular Weight513.47 g/mol
Exact Mass513.22
IUPAC Nametert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H39N5O3.HI/c1-6-20-17(22-10-8-16-26-5)21-9-7-11-23-12-14-24(15-13-23)18(25)27-19(2,3)4;/h6-16H2,1-5H3,(H2,20,21,22);1H
InChIKeyJZTFPRKBJSQTHP-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
tert-butyl 4-[3-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111345250
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111715545
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
tert-butyl 4-[3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111707875
tert-butyl 4-[3-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111587080
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 110976406) is tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCCOC)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is JZTFPRKBJSQTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O3.HI/c1-6-20-17(22-10-8-16-26-5)21-9-7-11-23-12-14-24(15-13-23)18(25)27-19(2,3)4;/h6-16H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110976406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).