2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H29IN4O3 — CID 111906990

IUPAC2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1ccc(OCCN/C(=N/CC(=O)N(C)C)NCCc2ccco2)cc1.I
InChIInChI=1S/C20H28N4O3.HI/c1-16-6-8-18(9-7-16)27-14-12-22-20(23-15-19(25)24(2)3)21-11-10-17-5-4-13-26-17;/h4-9,13H,10-12,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyCKQJABNNVCGJJK-UHFFFAOYSA-N
MW500.38 g/mol
LogP2.45
Rot. Bonds9

About 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111906990) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111906990
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1ccc(OCCN/C(=N/CC(=O)N(C)C)NCCc2ccco2)cc1.I
InChIInChI=1S/C20H28N4O3.HI/c1-16-6-8-18(9-7-16)27-14-12-22-20(23-15-19(25)24(2)3)21-11-10-17-5-4-13-26-17;/h4-9,13H,10-12,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyCKQJABNNVCGJJK-UHFFFAOYSA-N
XLogP2.45
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[2-(4-methylphenoxy)ethylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111861381
2-[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111354969
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
2-[[[2-(furan-2-yl)ethylamino]-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907516
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110052971
2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110052972
2-[[[2-(2-chlorophenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907536
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
2-[[[2-(furan-2-yl)ethylamino]-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110050908
2-[[[2-(furan-2-yl)ethylamino]-(3-phenylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111903603
2-[[[2-(furan-2-yl)ethylamino]-(2-prop-2-enylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907532

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111906990) is 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1ccc(OCCN/C(=N/CC(=O)N(C)C)NCCc2ccco2)cc1.I.
What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CKQJABNNVCGJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-16-6-8-18(9-7-16)27-14-12-22-20(23-15-19(25)24(2)3)21-11-10-17-5-4-13-26-17;/h4-9,13H,10-12,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(furan-2-yl)ethylamino]-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111906990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).