8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide

C20H18BrN3 — CID 45271235

IUPAC8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(/C=C/CCc3cccnc3)cc(Br)c2c1
InChIInChI=1S/C20H18BrN3/c21-19-11-15(5-2-1-4-14-6-3-9-24-13-14)10-16-7-8-17(20(22)23)12-18(16)19/h2-3,5-13H,1,4H2,(H3,22,23)/b5-2+
InChIKeyMKLZDVXXZNBUNB-GORDUTHDSA-N
MW380.29 g/mol
LogP4.93
Rot. Bonds5

About 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide

8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide (PubChem CID 45271235) has the molecular formula C20H18BrN3 and a molecular weight of 380.29 g/mol. Its IUPAC name is 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide
PubChem CID45271235
Molecular FormulaC20H18BrN3
Molecular Weight380.29 g/mol
Exact Mass379.07
IUPAC Name8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(/C=C/CCc3cccnc3)cc(Br)c2c1
InChIInChI=1S/C20H18BrN3/c21-19-11-15(5-2-1-4-14-6-3-9-24-13-14)10-16-7-8-17(20(22)23)12-18(16)19/h2-3,5-13H,1,4H2,(H3,22,23)/b5-2+
InChIKeyMKLZDVXXZNBUNB-GORDUTHDSA-N
XLogP4.93
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide?
The IUPAC name of 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide (CID 45271235) is 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide?
The canonical SMILES for 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(/C=C/CCc3cccnc3)cc(Br)c2c1.
What is the InChIKey of 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide?
The InChIKey is MKLZDVXXZNBUNB-GORDUTHDSA-N. The full InChI is InChI=1S/C20H18BrN3/c21-19-11-15(5-2-1-4-14-6-3-9-24-13-14)10-16-7-8-17(20(22)23)12-18(16)19/h2-3,5-13H,1,4H2,(H3,22,23)/b5-2+.
What are the key properties of 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide?
8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide has a molecular weight of 380.29 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[(E)-4-pyridin-3-ylbut-1-enyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 45271235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).