2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C21H30N4O3S — CID 110043239

IUPAC2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NCCc2cccs2)c1
InChIInChI=1S/C21H30N4O3S/c1-25(2)20(26)16-23-21(22-11-10-19-9-5-14-29-19)24-17-7-4-8-18(15-17)28-13-6-12-27-3/h4-5,7-9,14-15H,6,10-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyDGOVMOWHWKGXGC-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.85
Rot. Bonds11

About 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043239) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043239
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NCCc2cccs2)c1
InChIInChI=1S/C21H30N4O3S/c1-25(2)20(26)16-23-21(22-11-10-19-9-5-14-29-19)24-17-7-4-8-18(15-17)28-13-6-12-27-3/h4-5,7-9,14-15H,6,10-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyDGOVMOWHWKGXGC-UHFFFAOYSA-N
XLogP2.85
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.85
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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109461462
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043233
2-[[[3-(3-methoxypropoxy)anilino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043216
2-[[[3-(3-methoxypropoxy)anilino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043232
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[(cyclohexylamino)-[3-(3-methoxypropoxy)anilino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043218
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109461339
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[[2-(2-methoxyphenyl)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111861496

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043239) is 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is COCCCOc1cccc(N/C(=N/CC(=O)N(C)C)NCCc2cccs2)c1.
What is the InChIKey of 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is DGOVMOWHWKGXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-25(2)20(26)16-23-21(22-11-10-19-9-5-14-29-19)24-17-7-4-8-18(15-17)28-13-6-12-27-3/h4-5,7-9,14-15H,6,10-13,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 418.56 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3-methoxypropoxy)anilino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).