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

C18H31IN4O3 — CID 110061189

IUPAC2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)N(C)CC1CCOCC1.I
InChIInChI=1S/C18H30N4O3.HI/c1-21(2)17(23)13-20-18(19-9-6-16-5-4-10-25-16)22(3)14-15-7-11-24-12-8-15;/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,19,20);1H
InChIKeyLBBLWTSNQQQVNO-UHFFFAOYSA-N
MW478.38 g/mol
LogP1.83
Rot. Bonds7

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

2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110061189) has the molecular formula C18H31IN4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110061189
Molecular FormulaC18H31IN4O3
Molecular Weight478.38 g/mol
Exact Mass478.14
IUPAC Name2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccco1)N(C)CC1CCOCC1.I
InChIInChI=1S/C18H30N4O3.HI/c1-21(2)17(23)13-20-18(19-9-6-16-5-4-10-25-16)22(3)14-15-7-11-24-12-8-15;/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,19,20);1H
InChIKeyLBBLWTSNQQQVNO-UHFFFAOYSA-N
XLogP1.83
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 51.83
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

3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-propylguanidine;hydroiodide
CID 109383690
2-[[[benzyl(methyl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111546051
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
2-[[[(4-chlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053495
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053525
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382166
2-[[[2-(furan-2-yl)ethylamino]-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110061274
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110049474
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 109386983
2-[[(cyclohexylmethylamino)-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049497
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109385784
2-[[(cyclopent-3-en-1-ylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110059657

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110061189) is 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccco1)N(C)CC1CCOCC1.I.
What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LBBLWTSNQQQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3.HI/c1-21(2)17(23)13-20-18(19-9-6-16-5-4-10-25-16)22(3)14-15-7-11-24-12-8-15;/h4-5,10,15H,6-9,11-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110061189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).