N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide

C22H30N4OS — CID 111981847

IUPACN,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NC(C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H30N4OS/c1-17(28-20-13-9-6-10-14-20)15-23-22(24-16-21(27)26(3)4)25-18(2)19-11-7-5-8-12-19/h5-14,17-18H,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyLMMCZQLYVPEUIK-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.55
Rot. Bonds8

About N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide (PubChem CID 111981847) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
PubChem CID111981847
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
SMILESCC(CN/C(=N\CC(=O)N(C)C)NC(C)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H30N4OS/c1-17(28-20-13-9-6-10-14-20)15-23-22(24-16-21(27)26(3)4)25-18(2)19-11-7-5-8-12-19/h5-14,17-18H,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyLMMCZQLYVPEUIK-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[butylamino-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111496178
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111496187
N,N-dimethyl-2-[[[(2-methyl-3-phenylmethoxypropyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide
CID 111545769
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
2-[[(butan-2-ylamino)-(2,2-diphenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545375
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111545662
2-[[[[3-(4-methoxyphenyl)-2-methylpropyl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035540
2-[[(furan-2-ylmethylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111491389
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide
CID 111545909

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide (CID 111981847) is N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide is CC(CN/C(=N\CC(=O)N(C)C)NC(C)c1ccccc1)Sc1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide?
The InChIKey is LMMCZQLYVPEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-17(28-20-13-9-6-10-14-20)15-23-22(24-16-21(27)26(3)4)25-18(2)19-11-7-5-8-12-19/h5-14,17-18H,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide has a molecular weight of 398.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111981847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).