ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C23H36N4O4 — CID 111327178

IUPACethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H36N4O4/c1-5-24-22(26-19-8-10-27(11-9-19)23(28)30-7-3)25-15-18-14-21-17(12-16(4)31-21)13-20(18)29-6-2/h13-14,16,19H,5-12,15H2,1-4H3,(H2,24,25,26)
InChIKeyHUCPLCQQVHSMRE-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327178) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327178
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nameethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H36N4O4/c1-5-24-22(26-19-8-10-27(11-9-19)23(28)30-7-3)25-15-18-14-21-17(12-16(4)31-21)13-20(18)29-6-2/h13-14,16,19H,5-12,15H2,1-4H3,(H2,24,25,26)
InChIKeyHUCPLCQQVHSMRE-UHFFFAOYSA-N
XLogP3.08
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.08
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'}

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Related Compounds

2-[[N-cyclopentyl-N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842834
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
N-[2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111381650
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide
CID 111381869
1-[3-(dimethylamino)propyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111381989
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111381848
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111786540
ethyl 4-[[N'-[[4-(dimethylamino)-2-methylphenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111795957
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973868
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111381249
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]guanidine;hydroiodide
CID 110884474
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111327178) is ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is HUCPLCQQVHSMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-5-24-22(26-19-8-10-27(11-9-19)23(28)30-7-3)25-15-18-14-21-17(12-16(4)31-21)13-20(18)29-6-2/h13-14,16,19H,5-12,15H2,1-4H3,(H2,24,25,26).
What are the key properties of ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).