4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide

C21H22N2O — CID 127026326

IUPAC4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C21H22N2O/c1-21(2,3)17-10-8-15(9-11-17)19-13-12-18(24-19)14-4-6-16(7-5-14)20(22)23/h4-13H,1-3H3,(H3,22,23)
InChIKeyYYQMDULRRIDHCA-UHFFFAOYSA-N
MW318.42 g/mol
LogP5.20
Rot. Bonds3

About 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide

4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide (PubChem CID 127026326) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide
PubChem CID127026326
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)o2)cc1
InChIInChI=1S/C21H22N2O/c1-21(2,3)17-10-8-15(9-11-17)19-13-12-18(24-19)14-4-6-16(7-5-14)20(22)23/h4-13H,1-3H3,(H3,22,23)
InChIKeyYYQMDULRRIDHCA-UHFFFAOYSA-N
XLogP5.20
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.42
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide 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

4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide
CID 127026325
4-[5-(4-methoxyphenyl)furan-2-yl]benzenecarboximidamide
CID 10957290
4-[4-[5-(aminomethyl)furan-2-yl]phenyl]benzenecarboximidamide
CID 143041341
3-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide;dihydrochloride
CID 11153113
5-[4-(5-carbamimidoylfuran-2-yl)phenyl]furan-2-carboximidamide
CID 23160957
4-[2-(disulfanyl)propan-2-yl]benzenecarboximidamide
CID 166770354
2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1,3-benzoxazole-6-carboximidamide
CID 134840621
4-(furan-2-yl)benzenecarboximidamide
CID 11286893
acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
CID 127027840
4-[5-(4-carbamimidoylphenyl)-3,4-dimethylfuran-2-yl]benzenecarboximidamide;carbanide;ethane;yttrium
CID 158147655
4-(1,2-oxazol-5-yl)benzenecarboximidamide
CID 142630673
2-[5-[5-(4-carbamimidoylphenyl)furan-2-yl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 11990527

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide?
The IUPAC name of 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide (CID 127026326) is 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide?
The InChIKey is YYQMDULRRIDHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-21(2,3)17-10-8-15(9-11-17)19-13-12-18(24-19)14-4-6-16(7-5-14)20(22)23/h4-13H,1-3H3,(H3,22,23).
What are the key properties of 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide?
4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide has a molecular weight of 318.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenyl)furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 127026326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).