8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide

C20H20BrN3O — CID 45270410

IUPAC8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(/C=C/c3ccc(CN(C)C)o3)cc(Br)c2c1
InChIInChI=1S/C20H20BrN3O/c1-24(2)12-17-8-7-16(25-17)6-3-13-9-14-4-5-15(20(22)23)11-18(14)19(21)10-13/h3-11H,12H2,1-2H3,(H3,22,23)/b6-3+
InChIKeyXGIZYWKPNSZXRY-ZZXKWVIFSA-N
MW398.30 g/mol
LogP4.71
Rot. Bonds5

About 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide

8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide (PubChem CID 45270410) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide
PubChem CID45270410
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(/C=C/c3ccc(CN(C)C)o3)cc(Br)c2c1
InChIInChI=1S/C20H20BrN3O/c1-24(2)12-17-8-7-16(25-17)6-3-13-9-14-4-5-15(20(22)23)11-18(14)19(21)10-13/h3-11H,12H2,1-2H3,(H3,22,23)/b6-3+
InChIKeyXGIZYWKPNSZXRY-ZZXKWVIFSA-N
XLogP4.71
TPSA66.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.71
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 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide?
The IUPAC name of 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide (CID 45270410) is 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide?
The canonical SMILES for 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(/C=C/c3ccc(CN(C)C)o3)cc(Br)c2c1.
What is the InChIKey of 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide?
The InChIKey is XGIZYWKPNSZXRY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-24(2)12-17-8-7-16(25-17)6-3-13-9-14-4-5-15(20(22)23)11-18(14)19(21)10-13/h3-11H,12H2,1-2H3,(H3,22,23)/b6-3+.
What are the key properties of 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide?
8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide has a molecular weight of 398.30 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[(E)-2-[5-[(dimethylamino)methyl]furan-2-yl]ethenyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 45270410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).