N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C18H22F3IN4OS — CID 110049737

IUPACN,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N(C)Cc1cc(F)c(F)c(F)c1.I
InChIInChI=1S/C18H21F3N4OS.HI/c1-24(2)16(26)10-23-18(22-9-13-5-4-6-27-13)25(3)11-12-7-14(19)17(21)15(20)8-12;/h4-8H,9-11H2,1-3H3,(H,22,23);1H
InChIKeyMMMLKLAKHXDPFI-UHFFFAOYSA-N
MW526.37 g/mol
LogP3.45
Rot. Bonds6

About N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110049737) has the molecular formula C18H22F3IN4OS and a molecular weight of 526.37 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110049737
Molecular FormulaC18H22F3IN4OS
Molecular Weight526.37 g/mol
Exact Mass526.05
IUPAC NameN,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N(C)Cc1cc(F)c(F)c(F)c1.I
InChIInChI=1S/C18H21F3N4OS.HI/c1-24(2)16(26)10-23-18(22-9-13-5-4-6-27-13)25(3)11-12-7-14(19)17(21)15(20)8-12;/h4-8H,9-11H2,1-3H3,(H,22,23);1H
InChIKeyMMMLKLAKHXDPFI-UHFFFAOYSA-N
XLogP3.45
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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

2-[[[(3-fluorophenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111286106
2-[[[(4-methoxyphenyl)methyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111272559
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(propylamino)methylidene]amino]acetamide
CID 110049734
N,N-dimethyl-2-[[[methyl-[(1-methylpyrrol-2-yl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110047364
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037664
N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038818
2-[[[2-(4-methoxyphenoxy)ethyl-methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363590
2-[[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038169
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044384
2-[[[[1-(3-fluorophenyl)cyclopropyl]methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111639173

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110049737) is N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)N(C)Cc1cc(F)c(F)c(F)c1.I.
What is the InChIKey of N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is MMMLKLAKHXDPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS.HI/c1-24(2)16(26)10-23-18(22-9-13-5-4-6-27-13)25(3)11-12-7-14(19)17(21)15(20)8-12;/h4-8H,9-11H2,1-3H3,(H,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 526.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110049737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).