tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate

C16H33N5O3 — CID 110942424

IUPACtert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESC/N=C(\NCCOC)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H33N5O3/c1-16(2,3)24-15(22)21-11-9-20(10-12-21)8-6-18-14(17-4)19-7-13-23-5/h6-13H2,1-5H3,(H2,17,18,19)
InChIKeyRWTORCWYCIMVLU-UHFFFAOYSA-N
MW343.47 g/mol
LogP0.35
Rot. Bonds6

About tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 110942424) has the molecular formula C16H33N5O3 and a molecular weight of 343.47 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID110942424
Molecular FormulaC16H33N5O3
Molecular Weight343.47 g/mol
Exact Mass343.26
IUPAC Nametert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESC/N=C(\NCCOC)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H33N5O3/c1-16(2,3)24-15(22)21-11-9-20(10-12-21)8-6-18-14(17-4)19-7-13-23-5/h6-13H2,1-5H3,(H2,17,18,19)
InChIKeyRWTORCWYCIMVLU-UHFFFAOYSA-N
XLogP0.35
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 50.35
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'}

Analyze tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111709471
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
N-(2-methoxyethyl)-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide
CID 111415663
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate (CID 110942424) is tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate is C/N=C(\NCCOC)NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is RWTORCWYCIMVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O3/c1-16(2,3)24-15(22)21-11-9-20(10-12-21)8-6-18-14(17-4)19-7-13-23-5/h6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 0.35, 6 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-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 110942424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).