ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate

C17H24N4O3 — CID 110050388

IUPACethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/C2COc3ccccc32)CC1
InChIInChI=1S/C17H24N4O3/c1-2-23-17(22)21-9-7-12(8-10-21)19-16(18)20-14-11-24-15-6-4-3-5-13(14)15/h3-6,12,14H,2,7-11H2,1H3,(H3,18,19,20)
InChIKeyRDUFLXQDTVHNGY-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.65
Rot. Bonds3

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

ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110050388) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID110050388
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Nameethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/C2COc3ccccc32)CC1
InChIInChI=1S/C17H24N4O3/c1-2-23-17(22)21-9-7-12(8-10-21)19-16(18)20-14-11-24-15-6-4-3-5-13(14)15/h3-6,12,14H,2,7-11H2,1H3,(H3,18,19,20)
InChIKeyRDUFLXQDTVHNGY-UHFFFAOYSA-N
XLogP1.65
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

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CID 38160699
ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate
CID 97276064
ethyl 4-[[(1R)-2,3-dihydro-1H-indene-1-carbonyl]amino]piperidine-1-carboxylate
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ethyl 4-[[N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111046035
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(2,6-difluorophenyl)cyclopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111815321
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 110050388) is ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/C2COc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RDUFLXQDTVHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-2-23-17(22)21-9-7-12(8-10-21)19-16(18)20-14-11-24-15-6-4-3-5-13(14)15/h3-6,12,14H,2,7-11H2,1H3,(H3,18,19,20).
What are the key properties of ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110050388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).