4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide

C26H32N4O — CID 102509823

IUPAC4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide
SMILESCc1c(-c2ccc(/C(N)=N/C(C)C)cc2)oc(-c2ccc(/C(N)=N/C(C)C)cc2)c1C
InChIInChI=1S/C26H32N4O/c1-15(2)29-25(27)21-11-7-19(8-12-21)23-17(5)18(6)24(31-23)20-9-13-22(14-10-20)26(28)30-16(3)4/h7-16H,1-6H3,(H2,27,29)(H2,28,30)
InChIKeyIXGPWQAVISDCTO-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.46
Rot. Bonds6

About 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide

4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide (PubChem CID 102509823) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide
PubChem CID102509823
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide
SMILESCc1c(-c2ccc(/C(N)=N/C(C)C)cc2)oc(-c2ccc(/C(N)=N/C(C)C)cc2)c1C
InChIInChI=1S/C26H32N4O/c1-15(2)29-25(27)21-11-7-19(8-12-21)23-17(5)18(6)24(31-23)20-9-13-22(14-10-20)26(28)30-16(3)4/h7-16H,1-6H3,(H2,27,29)(H2,28,30)
InChIKeyIXGPWQAVISDCTO-UHFFFAOYSA-N
XLogP5.46
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
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 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide?
The IUPAC name of 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide (CID 102509823) is 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide.
What is the SMILES notation for 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide?
The canonical SMILES for 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide is Cc1c(-c2ccc(/C(N)=N/C(C)C)cc2)oc(-c2ccc(/C(N)=N/C(C)C)cc2)c1C.
What is the InChIKey of 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide?
The InChIKey is IXGPWQAVISDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-15(2)29-25(27)21-11-7-19(8-12-21)23-17(5)18(6)24(31-23)20-9-13-22(14-10-20)26(28)30-16(3)4/h7-16H,1-6H3,(H2,27,29)(H2,28,30).
What are the key properties of 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide?
4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide has a molecular weight of 416.57 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-5-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]-N'-propan-2-ylbenzenecarboximidamide is sourced from PubChem (CID 102509823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).