tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate

C20H41N5O3 — CID 111709471

IUPACtert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)NCC(OC)C(C)(C)C
InChIInChI=1S/C20H41N5O3/c1-19(2,3)16(27-8)15-23-17(21-7)22-9-10-24-11-13-25(14-12-24)18(26)28-20(4,5)6/h16H,9-15H2,1-8H3,(H2,21,22,23)
InChIKeyBRSGVIHEEYDXHI-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.77
Rot. Bonds6

About tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 111709471) has the molecular formula C20H41N5O3 and a molecular weight of 399.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID111709471
Molecular FormulaC20H41N5O3
Molecular Weight399.58 g/mol
Exact Mass399.32
IUPAC Nametert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
SMILESC/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)NCC(OC)C(C)(C)C
InChIInChI=1S/C20H41N5O3/c1-19(2,3)16(27-8)15-23-17(21-7)22-9-10-24-11-13-25(14-12-24)18(26)28-20(4,5)6/h16H,9-15H2,1-8H3,(H2,21,22,23)
InChIKeyBRSGVIHEEYDXHI-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.77
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'}

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Related Compounds

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
1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709571
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
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-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
tert-butyl 4-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110949968
tert-butyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111417184
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate (CID 111709471) is tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate is C/N=C(/NCCN1CCN(C(=O)OC(C)(C)C)CC1)NCC(OC)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is BRSGVIHEEYDXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O3/c1-19(2,3)16(27-8)15-23-17(21-7)22-9-10-24-11-13-25(14-12-24)18(26)28-20(4,5)6/h16H,9-15H2,1-8H3,(H2,21,22,23).
What are the key properties of tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 399.58 g/mol, XLogP of 1.77, 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-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 111709471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).