2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide

C21H37N5O3 — CID 109392974

IUPAC2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(CC(=O)NCCOC)CC1
InChIInChI=1S/C21H37N5O3/c1-3-22-20(24-18-16-5-13-29-19(16)21(18)6-4-7-21)26-11-9-25(10-12-26)15-17(27)23-8-14-28-2/h16,18-19H,3-15H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyUNSWLFGRFIWRPP-UHFFFAOYSA-N
MW407.56 g/mol
LogP0.29
Rot. Bonds7

About 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide

2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 109392974) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID109392974
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC Name2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(CC(=O)NCCOC)CC1
InChIInChI=1S/C21H37N5O3/c1-3-22-20(24-18-16-5-13-29-19(16)21(18)6-4-7-21)26-11-9-25(10-12-26)15-17(27)23-8-14-28-2/h16,18-19H,3-15H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyUNSWLFGRFIWRPP-UHFFFAOYSA-N
XLogP0.29
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 109392636
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 109402806
ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109391543
N-cyclopropyl-2-[4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]acetamide;hydroiodide
CID 109403058
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109391587
N'-ethyl-4-(morpholine-4-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperidine-1-carboximidamide
CID 109402621
N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109392077
2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034479
2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 109405128
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110038409
N'-ethyl-3-morpholin-4-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109405259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide (CID 109392974) is 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide is CC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(CC(=O)NCCOC)CC1.
What is the InChIKey of 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is UNSWLFGRFIWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-3-22-20(24-18-16-5-13-29-19(16)21(18)6-4-7-21)26-11-9-25(10-12-26)15-17(27)23-8-14-28-2/h16,18-19H,3-15H2,1-2H3,(H,22,24)(H,23,27).
What are the key properties of 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 407.56 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 109392974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).