ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H27ClN4O4 — CID 111038216

IUPACethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C19H27ClN4O4/c1-2-26-19(25)24-7-4-14(5-8-24)23-18(21)22-6-3-13-11-15(20)17-16(12-13)27-9-10-28-17/h11-12,14H,2-10H2,1H3,(H3,21,22,23)
InChIKeyXNZPIAOMIPLJIZ-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.18
Rot. Bonds5

About ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111038216) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111038216
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Nameethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C19H27ClN4O4/c1-2-26-19(25)24-7-4-14(5-8-24)23-18(21)22-6-3-13-11-15(20)17-16(12-13)27-9-10-28-17/h11-12,14H,2-10H2,1H3,(H3,21,22,23)
InChIKeyXNZPIAOMIPLJIZ-UHFFFAOYSA-N
XLogP2.18
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038215
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312
ethyl 1-[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155663
ethyl 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920616
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110032622
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597957
ethyl 4-[[N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111822029
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062
ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111038216) is ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XNZPIAOMIPLJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O4/c1-2-26-19(25)24-7-4-14(5-8-24)23-18(21)22-6-3-13-11-15(20)17-16(12-13)27-9-10-28-17/h11-12,14H,2-10H2,1H3,(H3,21,22,23).
What are the key properties of ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111038216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).