2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H37IN4O3 — CID 110061435

IUPAC2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(CC)C1CC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)CCO1.I
InChIInChI=1S/C21H36N4O3.HI/c1-5-16(6-2)19-14-17(10-13-28-19)24-21(23-15-20(26)25(3)4)22-11-9-18-8-7-12-27-18;/h7-8,12,16-17,19H,5-6,9-11,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyVLKVXDCMBCXYOH-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.05
Rot. Bonds9

About 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110061435) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110061435
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Name2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(CC)C1CC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)CCO1.I
InChIInChI=1S/C21H36N4O3.HI/c1-5-16(6-2)19-14-17(10-13-28-19)24-21(23-15-20(26)25(3)4)22-11-9-18-8-7-12-27-18;/h7-8,12,16-17,19H,5-6,9-11,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyVLKVXDCMBCXYOH-UHFFFAOYSA-N
XLogP3.05
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
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

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061449
2-[[ethylamino-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049869
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061429
2-[[(cyclopent-3-en-1-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059657
2-[[[(3-ethylsulfanylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110056719
2-[[[2-(furan-2-yl)ethylamino]-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907088
2-[[[(3-ethylsulfinylcyclohexyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110057051
2-[[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110058225
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
CID 110049840
2-[[[2-(furan-2-yl)ethylamino]-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110060499
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]acetamide
CID 110049854
2-[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111354969

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110061435) is 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(CC)C1CC(N/C(=N/CC(=O)N(C)C)NCCc2ccco2)CCO1.I.
What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VLKVXDCMBCXYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-5-16(6-2)19-14-17(10-13-28-19)24-21(23-15-20(26)25(3)4)22-11-9-18-8-7-12-27-18;/h7-8,12,16-17,19H,5-6,9-11,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(furan-2-yl)ethylamino]-[(2-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.05, 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-pentan-3-yloxan-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110061435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).