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

C18H30IN5O2 — CID 109401320

IUPACethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H29N5O2.HI/c1-4-20-17(21-9-7-16-6-8-19-14-15(16)3)22-10-12-23(13-11-22)18(24)25-5-2;/h6,8,14H,4-5,7,9-13H2,1-3H3,(H,20,21);1H
InChIKeyZTYXIGURMGVIRE-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.29
Rot. Bonds5

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

ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 109401320) has the molecular formula C18H30IN5O2 and a molecular weight of 475.38 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID109401320
Molecular FormulaC18H30IN5O2
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Nameethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccncc1C)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C18H29N5O2.HI/c1-4-20-17(21-9-7-16-6-8-19-14-15(16)3)22-10-12-23(13-11-22)18(24)25-5-2;/h6,8,14H,4-5,7,9-13H2,1-3H3,(H,20,21);1H
InChIKeyZTYXIGURMGVIRE-UHFFFAOYSA-N
XLogP2.29
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-4-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109401616
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 109403052
N-ethyl-3,3-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]pyrrolidine-1-carboximidamide
CID 109405917
N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 109402193
methyl 4-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 109405366
N-ethyl-3-methyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]piperidine-1-carboximidamide
CID 109401209
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489184
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164552
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109489185
ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164474
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 109401320) is ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCc1ccncc1C)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ZTYXIGURMGVIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2.HI/c1-4-20-17(21-9-7-16-6-8-19-14-15(16)3)22-10-12-23(13-11-22)18(24)25-5-2;/h6,8,14H,4-5,7,9-13H2,1-3H3,(H,20,21);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109401320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).