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

C21H39N5O3 — CID 110039625

IUPAC2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1
InChIInChI=1S/C21H39N5O3/c1-5-16(6-2)20(28)26-11-9-17(10-12-26)24-21(23-15-19(27)25(3)4)22-14-18-8-7-13-29-18/h16-18H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyZVDXYQIPAMOBIQ-UHFFFAOYSA-N
MW409.58 g/mol
LogP1.22
Rot. Bonds8

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

2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039625) has the molecular formula C21H39N5O3 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039625
Molecular FormulaC21H39N5O3
Molecular Weight409.58 g/mol
Exact Mass409.31
IUPAC Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1
InChIInChI=1S/C21H39N5O3/c1-5-16(6-2)20(28)26-11-9-17(10-12-26)24-21(23-15-19(27)25(3)4)22-14-18-8-7-13-29-18/h16-18H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyZVDXYQIPAMOBIQ-UHFFFAOYSA-N
XLogP1.22
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 51.22
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

2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039624
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111542211
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047321
N,N-dimethyl-2-[[[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110039682
2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039589
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 110048939
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048810
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]pyrrolidine-1-carboxylate;hydroiodide
CID 110040072

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110039625) is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.
What is the InChIKey of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ZVDXYQIPAMOBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3/c1-5-16(6-2)20(28)26-11-9-17(10-12-26)24-21(23-15-19(27)25(3)4)22-14-18-8-7-13-29-18/h16-18H,5-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 409.58 g/mol, XLogP of 1.22, 8 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]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).