tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H29IN4O4 — CID 111099979

IUPACtert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1O.I
InChIInChI=1S/C18H28N4O4.HI/c1-18(2,3)26-17(24)22-10-8-21(9-11-22)16(19)20-12-13-6-5-7-14(25-4)15(13)23;/h5-7,23H,8-12H2,1-4H3,(H2,19,20);1H
InChIKeySDADQKYZGLSZNN-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111099979) has the molecular formula C18H29IN4O4 and a molecular weight of 492.36 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111099979
Molecular FormulaC18H29IN4O4
Molecular Weight492.36 g/mol
Exact Mass492.12
IUPAC Nametert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1O.I
InChIInChI=1S/C18H28N4O4.HI/c1-18(2,3)26-17(24)22-10-8-21(9-11-22)16(19)20-12-13-6-5-7-14(25-4)15(13)23;/h5-7,23H,8-12H2,1-4H3,(H2,19,20);1H
InChIKeySDADQKYZGLSZNN-UHFFFAOYSA-N
XLogP2.39
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099980
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935470
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
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
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111099979) is tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is COc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1O.I.
What is the InChIKey of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is SDADQKYZGLSZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4.HI/c1-18(2,3)26-17(24)22-10-8-21(9-11-22)16(19)20-12-13-6-5-7-14(25-4)15(13)23;/h5-7,23H,8-12H2,1-4H3,(H2,19,20);1H.
What are the key properties of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111099979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).