2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H29ClFIN4O2 — CID 110049311

IUPAC2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)N(C)Cc1ccc(Cl)c(F)c1.I
InChIInChI=1S/C19H28ClFN4O2.HI/c1-24(2)18(26)12-23-19(22-11-15-6-4-5-9-27-15)25(3)13-14-7-8-16(20)17(21)10-14;/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H,22,23);1H
InChIKeyMHYVFVQHQDAQDA-UHFFFAOYSA-N
MW526.82 g/mol
LogP3.13
Rot. Bonds6

About 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049311) has the molecular formula C19H29ClFIN4O2 and a molecular weight of 526.82 g/mol. Its IUPAC name is 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049311
Molecular FormulaC19H29ClFIN4O2
Molecular Weight526.82 g/mol
Exact Mass526.10
IUPAC Name2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)N(C)Cc1ccc(Cl)c(F)c1.I
InChIInChI=1S/C19H28ClFN4O2.HI/c1-24(2)18(26)12-23-19(22-11-15-6-4-5-9-27-15)25(3)13-14-7-8-16(20)17(21)10-14;/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H,22,23);1H
InChIKeyMHYVFVQHQDAQDA-UHFFFAOYSA-N
XLogP3.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049314
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110061122
N,N-dimethyl-2-[[[methyl(2-phenoxyethyl)amino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide
CID 110037589
N,N-dimethyl-2-[[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110042804
N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110038828
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110037829
2-[[[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049763
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053525
N,N-dimethyl-2-[[[methyl-[2-(4-methylphenoxy)ethyl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111661892
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048115
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903595
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036416

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049311) is 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)N(C)Cc1ccc(Cl)c(F)c1.I.
What is the InChIKey of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MHYVFVQHQDAQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O2.HI/c1-24(2)18(26)12-23-19(22-11-15-6-4-5-9-27-15)25(3)13-14-7-8-16(20)17(21)10-14;/h7-8,10,15H,4-6,9,11-13H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 526.82 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-chloro-3-fluorophenyl)methyl-methylamino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).