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

C18H30IN5O3 — CID 111050757

IUPACtert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOc1ncccc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-5-25-15-14(7-6-8-20-15)13-21-16(19)22-9-11-23(12-10-22)17(24)26-18(2,3)4;/h6-8H,5,9-13H2,1-4H3,(H2,19,21);1H
InChIKeyNZNUICGDQBKVNG-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.47
Rot. Bonds4

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

tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111050757) has the molecular formula C18H30IN5O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111050757
Molecular FormulaC18H30IN5O3
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Nametert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOc1ncccc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H29N5O3.HI/c1-5-25-15-14(7-6-8-20-15)13-21-16(19)22-9-11-23(12-10-22)17(24)26-18(2,3)4;/h6-8H,5,9-13H2,1-4H3,(H2,19,21);1H
InChIKeyNZNUICGDQBKVNG-UHFFFAOYSA-N
XLogP2.47
TPSA93.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide 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-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099979
ethyl 4-[[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111050747
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427
tert-butyl 4-[N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099980
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111050757) is tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOc1ncccc1C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NZNUICGDQBKVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.HI/c1-5-25-15-14(7-6-8-20-15)13-21-16(19)22-9-11-23(12-10-22)17(24)26-18(2,3)4;/h6-8H,5,9-13H2,1-4H3,(H2,19,21);1H.
What are the key properties of tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111050757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).