N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide

C16H32N4O3S — CID 111907229

IUPACN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCCO1
InChIInChI=1S/C16H32N4O3S/c1-20(2)15(21)12-19-16(18-8-11-24-3)17-7-5-9-22-13-14-6-4-10-23-14/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyFEQXVEKTRVUVRW-UHFFFAOYSA-N
MW360.52 g/mol
LogP0.56
Rot. Bonds11

About N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide (PubChem CID 111907229) has the molecular formula C16H32N4O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
PubChem CID111907229
Molecular FormulaC16H32N4O3S
Molecular Weight360.52 g/mol
Exact Mass360.22
IUPAC NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCCO1
InChIInChI=1S/C16H32N4O3S/c1-20(2)15(21)12-19-16(18-8-11-24-3)17-7-5-9-22-13-14-6-4-10-23-14/h14H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyFEQXVEKTRVUVRW-UHFFFAOYSA-N
XLogP0.56
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 50.56
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

N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777483
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111777667
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111363712
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046061
2-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365158
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-prop-2-enylsulfanylethylamino)methylidene]amino]acetamide
CID 111654858
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046025
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]acetamide
CID 110034229
tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
CID 111787414

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide (CID 111907229) is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide is CSCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCCO1.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide?
The InChIKey is FEQXVEKTRVUVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S/c1-20(2)15(21)12-19-16(18-8-11-24-3)17-7-5-9-22-13-14-6-4-10-23-14/h14H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide has a molecular weight of 360.52 g/mol, XLogP of 0.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111907229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).