2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H28Cl2N4O3 — CID 110034121

IUPAC2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCOCc1ccc(Cl)cc1Cl)NCC1CCOC1
InChIInChI=1S/C19H28Cl2N4O3/c1-25(2)18(26)11-24-19(23-10-14-5-7-27-12-14)22-6-8-28-13-15-3-4-16(20)9-17(15)21/h3-4,9,14H,5-8,10-13H2,1-2H3,(H2,22,23,24)
InChIKeyNIRDMLZPMVPZQM-UHFFFAOYSA-N
MW431.36 g/mol
LogP2.17
Rot. Bonds9

About 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110034121) has the molecular formula C19H28Cl2N4O3 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110034121
Molecular FormulaC19H28Cl2N4O3
Molecular Weight431.36 g/mol
Exact Mass430.15
IUPAC Name2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCOCc1ccc(Cl)cc1Cl)NCC1CCOC1
InChIInChI=1S/C19H28Cl2N4O3/c1-25(2)18(26)11-24-19(23-10-14-5-7-27-12-14)22-6-8-28-13-15-3-4-16(20)9-17(15)21/h3-4,9,14H,5-8,10-13H2,1-2H3,(H2,22,23,24)
InChIKeyNIRDMLZPMVPZQM-UHFFFAOYSA-N
XLogP2.17
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-[di(propan-2-yl)amino]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906924
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907282
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 111197454
N,N-dimethyl-2-[[[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033408
2-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43193588
2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111647821
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111654805
2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906862
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048159
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784
N,N-dimethyl-2-[[[(2-methyl-2-piperidin-1-ylpropyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907102

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110034121) is 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NCCOCc1ccc(Cl)cc1Cl)NCC1CCOC1.
What is the InChIKey of 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is NIRDMLZPMVPZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O3/c1-25(2)18(26)11-24-19(23-10-14-5-7-27-12-14)22-6-8-28-13-15-3-4-16(20)9-17(15)21/h3-4,9,14H,5-8,10-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 431.36 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(2,4-dichlorophenyl)methoxy]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110034121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).