N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide

C21H40N4O3 — CID 110049854

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
SMILESCCC(CC)C1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CCO1
InChIInChI=1S/C21H40N4O3/c1-5-16(6-2)19-13-17(10-12-28-19)24-21(23-15-20(26)25(3)4)22-14-18-9-7-8-11-27-18/h16-19H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyALIITMSETQUQIU-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.16
Rot. Bonds8

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide (PubChem CID 110049854) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
PubChem CID110049854
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
SMILESCCC(CC)C1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CCO1
InChIInChI=1S/C21H40N4O3/c1-5-16(6-2)19-13-17(10-12-28-19)24-21(23-15-20(26)25(3)4)22-14-18-9-7-8-11-27-18/h16-19H,5-15H2,1-4H3,(H2,22,23,24)
InChIKeyALIITMSETQUQIU-UHFFFAOYSA-N
XLogP2.16
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.16
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-[[ethylamino-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049869
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
2-[[(cyclopent-3-en-1-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047195
2-[[(2-bicyclo[2.2.1]heptanylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049852
2-[[[(1,1-dioxothiolan-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893738
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
CID 110049840
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039625
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039624
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide (CID 110049854) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide is CCC(CC)C1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CCO1.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide?
The InChIKey is ALIITMSETQUQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-5-16(6-2)19-13-17(10-12-28-19)24-21(23-15-20(26)25(3)4)22-14-18-9-7-8-11-27-18/h16-19H,5-15H2,1-4H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide has a molecular weight of 396.58 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 110049854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).