5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide

C18H22N4O4 — CID 111908639

IUPAC5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O4/c1-2-20-18(22-10-13-4-6-15(26-13)17(19)23)21-8-7-12-3-5-14-16(9-12)25-11-24-14/h3-6,9H,2,7-8,10-11H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyUHFKJKZASSSJNT-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.40
Rot. Bonds7

About 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide

5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide (PubChem CID 111908639) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
PubChem CID111908639
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)o1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O4/c1-2-20-18(22-10-13-4-6-15(26-13)17(19)23)21-8-7-12-3-5-14-16(9-12)25-11-24-14/h3-6,9H,2,7-8,10-11H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyUHFKJKZASSSJNT-UHFFFAOYSA-N
XLogP1.40
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908580
2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111767551
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584674
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
5-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]furan-2-carboxamide
CID 111908527
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111380355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966

Frequently Asked Questions

What is the IUPAC name of 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide (CID 111908639) is 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide is CCN/C(=N\Cc1ccc(C(N)=O)o1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
The InChIKey is UHFKJKZASSSJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-20-18(22-10-13-4-6-15(26-13)17(19)23)21-8-7-12-3-5-14-16(9-12)25-11-24-14/h3-6,9H,2,7-8,10-11H2,1H3,(H2,19,23)(H2,20,21,22).
What are the key properties of 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide?
5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 111908639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).