2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide

C18H32N4O3 — CID 110034479

IUPAC2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C18H32N4O3/c1-22(2)14(23)12-20-17(19-9-11-24-3)21-15-13-6-10-25-16(13)18(15)7-4-5-8-18/h13,15-16H,4-12H2,1-3H3,(H2,19,20,21)
InChIKeyLDTHRVVNEJXCFU-UHFFFAOYSA-N
MW352.48 g/mol
LogP0.60
Rot. Bonds6

About 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034479) has the molecular formula C18H32N4O3 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034479
Molecular FormulaC18H32N4O3
Molecular Weight352.48 g/mol
Exact Mass352.25
IUPAC Name2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCN/C(=N\CC(=O)N(C)C)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C18H32N4O3/c1-22(2)14(23)12-20-17(19-9-11-24-3)21-15-13-6-10-25-16(13)18(15)7-4-5-8-18/h13,15-16H,4-12H2,1-3H3,(H2,19,20,21)
InChIKeyLDTHRVVNEJXCFU-UHFFFAOYSA-N
XLogP0.60
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[butylamino-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109391516
N,N-dimethyl-2-[[(2-methylpropylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 110034480
N,N-dimethyl-2-[[(prop-2-enylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109391266
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide;hydroiodide
CID 109392615
N,N-dimethyl-2-[[(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 109392456
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109392612
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 110036429
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110036428
2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048355
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
2-[[N'-[(4-bromophenyl)methyl]-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 109392600
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392480

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110034479) is 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide is COCCN/C(=N\CC(=O)N(C)C)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LDTHRVVNEJXCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3/c1-22(2)14(23)12-20-17(19-9-11-24-3)21-15-13-6-10-25-16(13)18(15)7-4-5-8-18/h13,15-16H,4-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 352.48 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).