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

C21H22N2O3 — CID 127026859

IUPACacetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(CC)cc3)o2)cc1
InChIInChI=1S/C19H18N2O.C2H4O2/c1-2-13-3-5-14(6-4-13)17-11-12-18(22-17)15-7-9-16(10-8-15)19(20)21;1-2(3)4/h3-12H,2H2,1H3,(H3,20,21);1H3,(H,3,4)
InChIKeyPHZUSARVUFJXTN-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.55
Rot. Bonds4

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

acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide (PubChem CID 127026859) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide
PubChem CID127026859
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameacetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(CC)cc3)o2)cc1
InChIInChI=1S/C19H18N2O.C2H4O2/c1-2-13-3-5-14(6-4-13)17-11-12-18(22-17)15-7-9-16(10-8-15)19(20)21;1-2(3)4/h3-12H,2H2,1H3,(H3,20,21);1H3,(H,3,4)
InChIKeyPHZUSARVUFJXTN-UHFFFAOYSA-N
XLogP4.55
TPSA100.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.55
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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Related Compounds

Pafuramidine
CID 5480200
2,5-Bis(4-amidinophenyl)furan
CID 126437
Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis[N-cyclopentyl-
CID 445329
2,5-Bis[4-(N-isopropyl amidino)phenyl]furan
CID 449289
2-(4-Amidinophenyl)-1-benzofuran-5-carboxamidine
CID 147287
3,4-Dimethyl-2,5-bis(4-amidinophenyl)furan
CID 432303
Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis[N-cyclohexyl-
CID 459960
[4-[5-[4-(Diaminomethyl)phenyl]-2-furyl]phenyl]methanediamine
CID 462428
2,4-Bis(4-amidinophenyl)furan
CID 469568
2-(4-Carbamimidoylphenyl)benzofuran-6-carboxamidine
CID 11219670
2-[5-(6-Carbamimidoylbenzofuran-2-yl)pentyl]benzofuran-6-carboxamidine
CID 11452049
N-cyclobutyl-4-[5-[4-(N-cyclobutylcarbamimidoyl)phenyl]-2-furyl]benzamidine
CID 445663

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide (CID 127026859) is acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(CC)cc3)o2)cc1.
What is the InChIKey of acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide?
The InChIKey is PHZUSARVUFJXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O.C2H4O2/c1-2-13-3-5-14(6-4-13)17-11-12-18(22-17)15-7-9-16(10-8-15)19(20)21;1-2(3)4/h3-12H,2H2,1H3,(H3,20,21);1H3,(H,3,4).
What are the key properties of acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide?
acetic acid;4-[5-(4-ethylphenyl)furan-2-yl]benzenecarboximidamide has a molecular weight of 350.42 g/mol, XLogP of 4.55, 4 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-ethylphenyl)furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 127026859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).