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

C18H29IN4O3 — CID 111025233

IUPACtert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1ccccc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-18(2,3)25-17(23)22-11-9-21(10-12-22)16(19)20-13-14-7-5-6-8-15(14)24-4;/h5-8H,9-13H2,1-4H3,(H2,19,20);1H
InChIKeyMXRVWKHKSAMLLW-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.68
Rot. Bonds3

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

tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111025233) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111025233
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Nametert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1ccccc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-18(2,3)25-17(23)22-11-9-21(10-12-22)16(19)20-13-14-7-5-6-8-15(14)24-4;/h5-8H,9-13H2,1-4H3,(H2,19,20);1H
InChIKeyMXRVWKHKSAMLLW-UHFFFAOYSA-N
XLogP2.68
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
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-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099979
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099980
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111821179
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111066049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111025233) is tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is COc1ccccc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is MXRVWKHKSAMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-18(2,3)25-17(23)22-11-9-21(10-12-22)16(19)20-13-14-7-5-6-8-15(14)24-4;/h5-8H,9-13H2,1-4H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111025233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).