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

C21H35IN4O5 — CID 111164552

IUPACethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O5.HI/c1-6-22-20(24-12-14-25(15-13-24)21(26)30-7-2)23-11-10-16-8-9-17(27-3)19(29-5)18(16)28-4;/h8-9H,6-7,10-15H2,1-5H3,(H,22,23);1H
InChIKeyFTQCUDNFPVBMOV-UHFFFAOYSA-N
MW550.44 g/mol
LogP2.61
Rot. Bonds8

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

ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164552) has the molecular formula C21H35IN4O5 and a molecular weight of 550.44 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164552
Molecular FormulaC21H35IN4O5
Molecular Weight550.44 g/mol
Exact Mass550.17
IUPAC Nameethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C21H34N4O5.HI/c1-6-22-20(24-12-14-25(15-13-24)21(26)30-7-2)23-11-10-16-8-9-17(27-3)19(29-5)18(16)28-4;/h8-9H,6-7,10-15H2,1-5H3,(H,22,23);1H
InChIKeyFTQCUDNFPVBMOV-UHFFFAOYSA-N
XLogP2.61
TPSA84.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

ethyl 4-[N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163371
ethyl 4-[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163451
ethyl 1-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993081
4-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110959502
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
ethyl 4-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164294
ethyl 4-[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 109401320
N-ethyl-3-(2-methylpropyl)-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734960
4-acetyl-N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110963439
ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164474
3-benzyl-N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725696
N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110983431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164552) is ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is FTQCUDNFPVBMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5.HI/c1-6-22-20(24-12-14-25(15-13-24)21(26)30-7-2)23-11-10-16-8-9-17(27-3)19(29-5)18(16)28-4;/h8-9H,6-7,10-15H2,1-5H3,(H,22,23);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).