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

C22H42N6O3 — CID 110039601

IUPAC2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCN2CCOCC2)CC1
InChIInChI=1S/C22H42N6O3/c1-5-18(6-2)21(30)28-10-7-19(8-11-28)25-22(24-17-20(29)26(3)4)23-9-12-27-13-15-31-16-14-27/h18-19H,5-17H2,1-4H3,(H2,23,24,25)
InChIKeyWEJYHCQLGMJWNR-UHFFFAOYSA-N
MW438.62 g/mol
LogP0.37
Rot. Bonds9

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

2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039601) has the molecular formula C22H42N6O3 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039601
Molecular FormulaC22H42N6O3
Molecular Weight438.62 g/mol
Exact Mass438.33
IUPAC Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCN2CCOCC2)CC1
InChIInChI=1S/C22H42N6O3/c1-5-18(6-2)21(30)28-10-7-19(8-11-28)25-22(24-17-20(29)26(3)4)23-9-12-27-13-15-31-16-14-27/h18-19H,5-17H2,1-4H3,(H2,23,24,25)
InChIKeyWEJYHCQLGMJWNR-UHFFFAOYSA-N
XLogP0.37
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111671052
2-[[ethylamino-[(3-ethyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671061
2-[[ethylamino-[(3-ethyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111671062
N-ethyl-4-(morpholine-4-carbonyl)-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 111984615
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019728
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019729
N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019732
N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019733
N'-methyl-4-(morpholine-4-carbonyl)-N-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 112439372
N-ethyl-4-(morpholine-4-carbonyl)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide;hydroiodide
CID 112439401
N-ethyl-4-(morpholine-4-carbonyl)-N'-(5,5,5-trifluoropentyl)piperidine-1-carboximidamide
CID 112439402
2-[[amino(morpholin-4-yl)methylidene]amino]-N-(4-cyano-1-propylpiperidin-4-yl)-4,4-dimethylpentanamide
CID 69977864

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110039601) is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is CCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCN2CCOCC2)CC1.
What is the InChIKey of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is WEJYHCQLGMJWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O3/c1-5-18(6-2)21(30)28-10-7-19(8-11-28)25-22(24-17-20(29)26(3)4)23-9-12-27-13-15-31-16-14-27/h18-19H,5-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 438.62 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).