N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide

C26H30N4O2 — CID 15954953

IUPACN'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(CCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
InChIInChI=1S/C26H30N4O2/c1-15(2)29-25(27)17-5-9-23-19(11-17)13-21(31-23)7-8-22-14-20-12-18(6-10-24(20)32-22)26(28)30-16(3)4/h5-6,9-16H,7-8H2,1-4H3,(H2,27,29)(H2,28,30)
InChIKeyUCMYSCCGKGRMPT-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.19
Rot. Bonds7

About N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide

N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide (PubChem CID 15954953) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
PubChem CID15954953
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2oc(CCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1
InChIInChI=1S/C26H30N4O2/c1-15(2)29-25(27)17-5-9-23-19(11-17)13-21(31-23)7-8-22-14-20-12-18(6-10-24(20)32-22)26(28)30-16(3)4/h5-6,9-16H,7-8H2,1-4H3,(H2,27,29)(H2,28,30)
InChIKeyUCMYSCCGKGRMPT-UHFFFAOYSA-N
XLogP5.19
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide (CID 15954953) is N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide is CC(C)/N=C(\N)c1ccc2oc(CCc3cc4cc(/C(N)=N/C(C)C)ccc4o3)cc2c1.
What is the InChIKey of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
The InChIKey is UCMYSCCGKGRMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-15(2)29-25(27)17-5-9-23-19(11-17)13-21(31-23)7-8-22-14-20-12-18(6-10-24(20)32-22)26(28)30-16(3)4/h5-6,9-16H,7-8H2,1-4H3,(H2,27,29)(H2,28,30).
What are the key properties of N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide?
N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide has a molecular weight of 430.55 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[2-[5-(N'-propan-2-ylcarbamimidoyl)-1-benzofuran-2-yl]ethyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 15954953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).