acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide

C20H20N2O3 — CID 127027837

IUPACacetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C18H16N2O.C2H4O2/c1-12-2-4-13(5-3-12)16-10-11-17(21-16)14-6-8-15(9-7-14)18(19)20;1-2(3)4/h2-11H,1H3,(H3,19,20);1H3,(H,3,4)
InChIKeyHVZWAVGRANVVMB-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.30
Rot. Bonds3

About acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide

acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide (PubChem CID 127027837) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide
PubChem CID127027837
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameacetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C18H16N2O.C2H4O2/c1-12-2-4-13(5-3-12)16-10-11-17(21-16)14-6-8-15(9-7-14)18(19)20;1-2(3)4/h2-11H,1H3,(H3,19,20);1H3,(H,3,4)
InChIKeyHVZWAVGRANVVMB-UHFFFAOYSA-N
XLogP4.30
TPSA100.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide (CID 127027837) is acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.
What is the InChIKey of acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide?
The InChIKey is HVZWAVGRANVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.C2H4O2/c1-12-2-4-13(5-3-12)16-10-11-17(21-16)14-6-8-15(9-7-14)18(19)20;1-2(3)4/h2-11H,1H3,(H3,19,20);1H3,(H,3,4).
What are the key properties of acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide?
acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide has a molecular weight of 336.39 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[5-(4-methylphenyl)furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 127027837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).