3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide

C24H29IN4O3 — CID 111862235

IUPAC3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cccc(C(N)=O)c2)NCCc2ccco2)cc1.I
InChIInChI=1S/C24H28N4O3.HI/c1-17(2)31-22-10-8-20(9-11-22)28-24(26-13-12-21-7-4-14-30-21)27-16-18-5-3-6-19(15-18)23(25)29;/h3-11,14-15,17H,12-13,16H2,1-2H3,(H2,25,29)(H2,26,27,28);1H
InChIKeySKBSXTCUKQIDNF-UHFFFAOYSA-N
MW548.43 g/mol
LogP4.58
Rot. Bonds9

About 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111862235) has the molecular formula C24H29IN4O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111862235
Molecular FormulaC24H29IN4O3
Molecular Weight548.43 g/mol
Exact Mass548.13
IUPAC Name3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCC(C)Oc1ccc(N/C(=N/Cc2cccc(C(N)=O)c2)NCCc2ccco2)cc1.I
InChIInChI=1S/C24H28N4O3.HI/c1-17(2)31-22-10-8-20(9-11-22)28-24(26-13-12-21-7-4-14-30-21)27-16-18-5-3-6-19(15-18)23(25)29;/h3-11,14-15,17H,12-13,16H2,1-2H3,(H2,25,29)(H2,26,27,28);1H
InChIKeySKBSXTCUKQIDNF-UHFFFAOYSA-N
XLogP4.58
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.58
H-Bond Donors ≤ 53
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'}

Analyze 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;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-[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N-propylacetamide
CID 111862149
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862031
1-[2-(furan-2-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862219
1-[2-(furan-2-yl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111861994
1-[2-(furan-2-yl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862241
1-[2-(furan-2-yl)ethyl]-2-(4-morpholin-4-ylbutyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862304
1-[2-(furan-2-yl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862109
4-[[[[3-(2-methylpropoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide
CID 111871245
1-[2-(furan-2-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111862389
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111356537
N-cyclopropyl-2-[[[3-(furan-2-ylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111871084
N-[3-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111052448

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111862235) is 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide is CC(C)Oc1ccc(N/C(=N/Cc2cccc(C(N)=O)c2)NCCc2ccco2)cc1.I.
What is the InChIKey of 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is SKBSXTCUKQIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.HI/c1-17(2)31-22-10-8-20(9-11-22)28-24(26-13-12-21-7-4-14-30-21)27-16-18-5-3-6-19(15-18)23(25)29;/h3-11,14-15,17H,12-13,16H2,1-2H3,(H2,25,29)(H2,26,27,28);1H.
What are the key properties of 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(furan-2-yl)ethylamino]-(4-propan-2-yloxyanilino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111862235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).