N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide

C18H34N4O3S — CID 110036177

IUPACN,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NCC1COC2(CCC(C)CC2)O1
InChIInChI=1S/C18H34N4O3S/c1-14-5-7-18(8-6-14)24-13-15(25-18)11-20-17(19-9-10-26-4)21-12-16(23)22(2)3/h14-15H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyBZHFNDWGTGEMLW-UHFFFAOYSA-N
MW386.56 g/mol
LogP1.29
Rot. Bonds7

About N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide (PubChem CID 110036177) has the molecular formula C18H34N4O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide
PubChem CID110036177
Molecular FormulaC18H34N4O3S
Molecular Weight386.56 g/mol
Exact Mass386.24
IUPAC NameN,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NCC1COC2(CCC(C)CC2)O1
InChIInChI=1S/C18H34N4O3S/c1-14-5-7-18(8-6-14)24-13-15(25-18)11-20-17(19-9-10-26-4)21-12-16(23)22(2)3/h14-15H,5-13H2,1-4H3,(H2,19,20,21)
InChIKeyBZHFNDWGTGEMLW-UHFFFAOYSA-N
XLogP1.29
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 51.29
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-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034141
2-[[(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034140
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034702
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110035184
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036175
2-[[(2-methoxyethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035150
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036111
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]acetamide
CID 110036095
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
2-[[(cyclopentylamino)-(1,4-dioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036122
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907282
2-[[(cyclohexylamino)-(1,4,8-trioxaspiro[4.5]decan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036093

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide (CID 110036177) is N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide is CSCCN/C(=N\CC(=O)N(C)C)NCC1COC2(CCC(C)CC2)O1.
What is the InChIKey of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide?
The InChIKey is BZHFNDWGTGEMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3S/c1-14-5-7-18(8-6-14)24-13-15(25-18)11-20-17(19-9-10-26-4)21-12-16(23)22(2)3/h14-15H,5-13H2,1-4H3,(H2,19,20,21).
What are the key properties of N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide has a molecular weight of 386.56 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylamino]-(2-methylsulfanylethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110036177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).