2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H30N4O4 — CID 110044777

IUPAC2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)cc1OC
InChIInChI=1S/C19H30N4O4/c1-23(2)18(24)13-21-19(20-12-15-7-5-6-10-27-15)22-14-8-9-16(25-3)17(11-14)26-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H2,20,21,22)
InChIKeyVCYRTUOVEYMLEA-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.72
Rot. Bonds7

About 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110044777) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110044777
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)cc1OC
InChIInChI=1S/C19H30N4O4/c1-23(2)18(24)13-21-19(20-12-15-7-5-6-10-27-15)22-14-8-9-16(25-3)17(11-14)26-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H2,20,21,22)
InChIKeyVCYRTUOVEYMLEA-UHFFFAOYSA-N
XLogP1.72
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.72
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-[[(cyclopentylamino)-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044765
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
2-[[butylamino-(3,4-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 110044769
2-[[(cyclopentylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111495888
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115
2-[[[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046410
2-[[(1-methoxypropan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906865
N,N-dimethyl-2-[[(2-methylpropylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 111777829
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037263
N,N-dimethyl-2-[[[(2-methyl-2-phenylpropyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110035855

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110044777) is 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is COc1ccc(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)cc1OC.
What is the InChIKey of 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VCYRTUOVEYMLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-23(2)18(24)13-21-19(20-12-15-7-5-6-10-27-15)22-14-8-9-16(25-3)17(11-14)26-4/h8-9,11,15H,5-7,10,12-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 378.47 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethoxyanilino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110044777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).