N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide

C22H32N4OS — CID 111549506

IUPACN,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
SMILESCC(C)c1ccc(CCCN/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1
InChIInChI=1S/C22H32N4OS/c1-17(2)19-11-9-18(10-12-19)7-5-13-23-22(25-16-21(27)26(3)4)24-15-20-8-6-14-28-20/h6,8-12,14,17H,5,7,13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyMODCCZYLLCJFBD-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.63
Rot. Bonds9

About N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide (PubChem CID 111549506) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
PubChem CID111549506
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
SMILESCC(C)c1ccc(CCCN/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1
InChIInChI=1S/C22H32N4OS/c1-17(2)19-11-9-18(10-12-19)7-5-13-23-22(25-16-21(27)26(3)4)24-15-20-8-6-14-28-20/h6,8-12,14,17H,5,7,13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyMODCCZYLLCJFBD-UHFFFAOYSA-N
XLogP3.63
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[2-(4-chlorophenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111197090
2-[[[2-(4-tert-butylphenyl)ethylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364482
2-[[[3-(2,4-dichlorophenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111720460
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[(3-cyclopentylpropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364231
2-[[[(3-ethoxy-4-methylpentyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111718228
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979986
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364094
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979706
N,N-dimethyl-2-[[(prop-2-enylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110982281
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111363793

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide (CID 111549506) is N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide is CC(C)c1ccc(CCCN/C(=N/CC(=O)N(C)C)NCc2cccs2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
The InChIKey is MODCCZYLLCJFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-17(2)19-11-9-18(10-12-19)7-5-13-23-22(25-16-21(27)26(3)4)24-15-20-8-6-14-28-20/h6,8-12,14,17H,5,7,13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide has a molecular weight of 400.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(4-propan-2-ylphenyl)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111549506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).