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

C21H36IN5O2 — CID 111136336

IUPACtert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-21(2,3)28-20(27)26-16-14-25(15-17-26)13-12-24-19(22-4)23-11-10-18-8-6-5-7-9-18;/h5-9H,10-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyOSYSHOSTVYBILJ-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.56
Rot. Bonds6

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

tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111136336) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111136336
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Nametert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-21(2,3)28-20(27)26-16-14-25(15-17-26)13-12-24-19(22-4)23-11-10-18-8-6-5-7-9-18;/h5-9H,10-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyOSYSHOSTVYBILJ-UHFFFAOYSA-N
XLogP2.56
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
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-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110949968
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111181092
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111910040
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl N-[3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111134350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111136336) is tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is C/N=C(\NCCc1ccccc1)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is OSYSHOSTVYBILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-21(2,3)28-20(27)26-16-14-25(15-17-26)13-12-24-19(22-4)23-11-10-18-8-6-5-7-9-18;/h5-9H,10-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111136336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).