tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

C21H43IN6O2 — CID 111261502

IUPACtert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C21H42N6O2.HI/c1-6-26-12-7-9-18(26)17-24-19(22-5)23-10-8-11-25-13-15-27(16-14-25)20(28)29-21(2,3)4;/h18H,6-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyVHQPADOZKAAASR-UHFFFAOYSA-N
MW538.52 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111261502) has the molecular formula C21H43IN6O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111261502
Molecular FormulaC21H43IN6O2
Molecular Weight538.52 g/mol
Exact Mass538.25
IUPAC Nametert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C21H42N6O2.HI/c1-6-26-12-7-9-18(26)17-24-19(22-5)23-10-8-11-25-13-15-27(16-14-25)20(28)29-21(2,3)4;/h18H,6-17H2,1-5H3,(H2,22,23,24);1H
InChIKeyVHQPADOZKAAASR-UHFFFAOYSA-N
XLogP2.20
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 52.20
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'}

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Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111567065
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312
tert-butyl N-[4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111829769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 111261502) is tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is CCN1CCCC1CN/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is VHQPADOZKAAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O2.HI/c1-6-26-12-7-9-18(26)17-24-19(22-5)23-10-8-11-25-13-15-27(16-14-25)20(28)29-21(2,3)4;/h18H,6-17H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 538.52 g/mol, XLogP of 2.20, 7 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-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111261502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).