tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C20H33IN4O5 — CID 111058415

IUPACtert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1ccc(OC)c(C(O)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C20H32N4O5.HI/c1-20(2,3)29-19(26)24-10-8-23(9-11-24)18(21)22-13-16(25)15-12-14(27-4)6-7-17(15)28-5;/h6-7,12,16,25H,8-11,13H2,1-5H3,(H2,21,22);1H
InChIKeyJIISJPNAWKKIKP-UHFFFAOYSA-N
MW536.41 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111058415) has the molecular formula C20H33IN4O5 and a molecular weight of 536.41 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111058415
Molecular FormulaC20H33IN4O5
Molecular Weight536.41 g/mol
Exact Mass536.15
IUPAC Nametert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCOc1ccc(OC)c(C(O)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.I
InChIInChI=1S/C20H32N4O5.HI/c1-20(2,3)29-19(26)24-10-8-23(9-11-24)18(21)22-13-16(25)15-12-14(27-4)6-7-17(15)28-5;/h6-7,12,16,25H,8-11,13H2,1-5H3,(H2,21,22);1H
InChIKeyJIISJPNAWKKIKP-UHFFFAOYSA-N
XLogP2.22
TPSA109.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162681
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058383
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099979
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111807496
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559
tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111043070
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111058415) is tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is COc1ccc(OC)c(C(O)C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is JIISJPNAWKKIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5.HI/c1-20(2,3)29-19(26)24-10-8-23(9-11-24)18(21)22-13-16(25)15-12-14(27-4)6-7-17(15)28-5;/h6-7,12,16,25H,8-11,13H2,1-5H3,(H2,21,22);1H.
What are the key properties of tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 536.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111058415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).