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

C18H28N4O4 — CID 111099980

IUPACtert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1O
InChIInChI=1S/C18H28N4O4/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)
InChIKeyPHUMHBGEUYOOET-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.77
Rot. Bonds3

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

tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111099980) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111099980
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1O
InChIInChI=1S/C18H28N4O4/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)
InChIKeyPHUMHBGEUYOOET-UHFFFAOYSA-N
XLogP1.77
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.77
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'}

Analyze tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]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-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099979
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
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
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970
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
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111099980) is tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate is COc1cccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1O.
What is the InChIKey of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is PHUMHBGEUYOOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/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).
What are the key properties of tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 1.77, 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 is sourced from PubChem (CID 111099980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).