2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H27F2IN4O2S — CID 110037664

IUPAC2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C20H26F2N4O2S.HI/c1-25(2)18(27)13-24-20(23-11-10-17-5-4-12-29-17)26(3)14-15-6-8-16(9-7-15)28-19(21)22;/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,23,24);1H
InChIKeyVNBHCAVKCBCLKI-UHFFFAOYSA-N
MW552.43 g/mol
LogP3.68
Rot. Bonds9

About 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037664) has the molecular formula C20H27F2IN4O2S and a molecular weight of 552.43 g/mol. Its IUPAC name is 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037664
Molecular FormulaC20H27F2IN4O2S
Molecular Weight552.43 g/mol
Exact Mass552.09
IUPAC Name2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1cccs1)N(C)Cc1ccc(OC(F)F)cc1.I
InChIInChI=1S/C20H26F2N4O2S.HI/c1-25(2)18(27)13-24-20(23-11-10-17-5-4-12-29-17)26(3)14-15-6-8-16(9-7-15)28-19(21)22;/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,23,24);1H
InChIKeyVNBHCAVKCBCLKI-UHFFFAOYSA-N
XLogP3.68
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
2-[[[(4-methoxyphenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111272559
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288062
2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110049737
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861023
N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381
2-[3-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111288302
2-[[[(4-chlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053495
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566

Frequently Asked Questions

What is the IUPAC name of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037664) is 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1cccs1)N(C)Cc1ccc(OC(F)F)cc1.I.
What is the InChIKey of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VNBHCAVKCBCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2S.HI/c1-25(2)18(27)13-24-20(23-11-10-17-5-4-12-29-17)26(3)14-15-6-8-16(9-7-15)28-19(21)22;/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,23,24);1H.
What are the key properties of 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 552.43 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).