N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide

C20H28N4O4 — CID 111817816

IUPACN-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCNC(=O)c2occc2C)c1
InChIInChI=1S/C20H28N4O4/c1-4-26-15-7-8-17(27-5-2)16(13-15)24-20(21)23-11-6-10-22-19(25)18-14(3)9-12-28-18/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyZIRIYPVSCWFNPE-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.93
Rot. Bonds10

About N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111817816) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111817816
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCNC(=O)c2occc2C)c1
InChIInChI=1S/C20H28N4O4/c1-4-26-15-7-8-17(27-5-2)16(13-15)24-20(21)23-11-6-10-22-19(25)18-14(3)9-12-28-18/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyZIRIYPVSCWFNPE-UHFFFAOYSA-N
XLogP2.93
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[3-[[amino-(3,5-dimethylanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111817790
N-[3-[[amino-(octylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111817772
N-[3-[[amino-(3-ethylanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111817723
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111066603
N-[3-[[amino-(cyclohexylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111817799
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098843
1-(2,5-diethoxyphenyl)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 111813264

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide (CID 111817816) is N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide is CCOc1ccc(OCC)c(N/C(N)=N/CCCNC(=O)c2occc2C)c1.
What is the InChIKey of N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is ZIRIYPVSCWFNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-4-26-15-7-8-17(27-5-2)16(13-15)24-20(21)23-11-6-10-22-19(25)18-14(3)9-12-28-18/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,22,25)(H3,21,23,24).
What are the key properties of N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111817816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).