ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C19H34IN5O3 — CID 111511256

IUPACethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H33N5O3.HI/c1-5-15(6-2)17-13-16(27-22-17)14-21-18(20-7-3)23-9-11-24(12-10-23)19(25)26-8-4;/h13,15H,5-12,14H2,1-4H3,(H,20,21);1H
InChIKeyBWXCQLJVDLNOCV-UHFFFAOYSA-N
MW507.42 g/mol
LogP3.44
Rot. Bonds7

About ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111511256) has the molecular formula C19H34IN5O3 and a molecular weight of 507.42 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111511256
Molecular FormulaC19H34IN5O3
Molecular Weight507.42 g/mol
Exact Mass507.17
IUPAC Nameethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C19H33N5O3.HI/c1-5-15(6-2)17-13-16(27-22-17)14-21-18(20-7-3)23-9-11-24(12-10-23)19(25)26-8-4;/h13,15H,5-12,14H2,1-4H3,(H,20,21);1H
InChIKeyBWXCQLJVDLNOCV-UHFFFAOYSA-N
XLogP3.44
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 53.44
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 ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)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

2-[4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519372
ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111511251
ethyl 4-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516193
N-ethyl-4-(2-hydroxyphenyl)-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111511780
ethyl 4-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163039
ethyl 4-[N-ethyl-N'-[[3-(2-methylbutanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163549
ethyl 4-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162592
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676537
ethyl 4-[N'-[(3-carbamoylphenyl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111162722
ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163997
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111511256) is ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1cc(C(CC)CC)no1)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is BWXCQLJVDLNOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3.HI/c1-5-15(6-2)17-13-16(27-22-17)14-21-18(20-7-3)23-9-11-24(12-10-23)19(25)26-8-4;/h13,15H,5-12,14H2,1-4H3,(H,20,21);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111511256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).