N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide

C22H26N4O — CID 11257000

IUPACN'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc(-c2cc3ccc(/C(N)=N/C(C)C)cc3o2)cc1
InChIInChI=1S/C22H26N4O/c1-13(2)25-21(23)16-7-5-15(6-8-16)19-11-17-9-10-18(12-20(17)27-19)22(24)26-14(3)4/h5-14H,1-4H3,(H2,23,25)(H2,24,26)
InChIKeyAAIPJLQNAACFRF-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.33
Rot. Bonds5

About N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide

N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide (PubChem CID 11257000) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide
PubChem CID11257000
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc(-c2cc3ccc(/C(N)=N/C(C)C)cc3o2)cc1
InChIInChI=1S/C22H26N4O/c1-13(2)25-21(23)16-7-5-15(6-8-16)19-11-17-9-10-18(12-20(17)27-19)22(24)26-14(3)4/h5-14H,1-4H3,(H2,23,25)(H2,24,26)
InChIKeyAAIPJLQNAACFRF-UHFFFAOYSA-N
XLogP4.33
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.33
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 N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide (CID 11257000) is N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide is CC(C)/N=C(\N)c1ccc(-c2cc3ccc(/C(N)=N/C(C)C)cc3o2)cc1.
What is the InChIKey of N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide?
The InChIKey is AAIPJLQNAACFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-13(2)25-21(23)16-7-5-15(6-8-16)19-11-17-9-10-18(12-20(17)27-19)22(24)26-14(3)4/h5-14H,1-4H3,(H2,23,25)(H2,24,26).
What are the key properties of N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide?
N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide has a molecular weight of 362.48 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1-benzofuran-6-carboximidamide is sourced from PubChem (CID 11257000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).