2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

C22H37N5O2S — CID 110039633

IUPAC2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2cccs2)CC1
InChIInChI=1S/C22H37N5O2S/c1-5-17(6-2)21(29)27-13-10-18(11-14-27)25-22(24-16-20(28)26(3)4)23-12-9-19-8-7-15-30-19/h7-8,15,17-18H,5-6,9-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyIRIMIKUTQHGUEF-UHFFFAOYSA-N
MW435.64 g/mol
LogP2.34
Rot. Bonds9

About 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039633) has the molecular formula C22H37N5O2S and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039633
Molecular FormulaC22H37N5O2S
Molecular Weight435.64 g/mol
Exact Mass435.27
IUPAC Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2cccs2)CC1
InChIInChI=1S/C22H37N5O2S/c1-5-17(6-2)21(29)27-13-10-18(11-14-27)25-22(24-16-20(28)26(3)4)23-12-9-19-8-7-15-30-19/h7-8,15,17-18H,5-6,9-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyIRIMIKUTQHGUEF-UHFFFAOYSA-N
XLogP2.34
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[(2-thiophen-2-ylethylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045684
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040221
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047329
2-[[[(1-acetylpiperidin-4-yl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133403
2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039589
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040152
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111841975
N,N-dimethyl-2-[[(6-oxaspiro[4.5]decan-9-ylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 110048374
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110039633) is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is CCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCc2cccs2)CC1.
What is the InChIKey of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is IRIMIKUTQHGUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2S/c1-5-17(6-2)21(29)27-13-10-18(11-14-27)25-22(24-16-20(28)26(3)4)23-12-9-19-8-7-15-30-19/h7-8,15,17-18H,5-6,9-14,16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 435.64 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).