ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C19H27N3O3 — CID 111155784

IUPACethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCC2Cc3ccccc3O2)CC1
InChIInChI=1S/C19H27N3O3/c1-3-24-18(23)14-8-10-22(11-9-14)19(20-2)21-13-16-12-15-6-4-5-7-17(15)25-16/h4-7,14,16H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyOYEKRLYVPQPNOV-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.84
Rot. Bonds4

About ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155784) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111155784
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCC2Cc3ccccc3O2)CC1
InChIInChI=1S/C19H27N3O3/c1-3-24-18(23)14-8-10-22(11-9-14)19(20-2)21-13-16-12-15-6-4-5-7-17(15)25-16/h4-7,14,16H,3,8-13H2,1-2H3,(H,20,21)
InChIKeyOYEKRLYVPQPNOV-UHFFFAOYSA-N
XLogP1.84
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.84
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'}

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Related Compounds

ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155783
ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329700
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111153567
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167010
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 4-[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163943
ethyl 1-[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156784
ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156276
ethyl 1-[N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156387
ethyl 1-[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155642
ethyl 1-[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156073

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111155784) is ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C)NCC2Cc3ccccc3O2)CC1.
What is the InChIKey of ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OYEKRLYVPQPNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-3-24-18(23)14-8-10-22(11-9-14)19(20-2)21-13-16-12-15-6-4-5-7-17(15)25-16/h4-7,14,16H,3,8-13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).