2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide

C24H26BrFN4O2 — CID 59700970

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide
SMILESN/C(=N\CC1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C24H26BrFN4O2/c25-18-12-16(22-17(13-18)8-11-32-22)4-5-19-20(2-1-3-21(19)26)23(31)30-24(27)29-14-15-6-9-28-10-7-15/h1-3,8,11-13,15,28H,4-7,9-10,14H2,(H3,27,29,30,31)
InChIKeyLFAPRKWYEQOACB-UHFFFAOYSA-N
MW501.40 g/mol
LogP4.16
Rot. Bonds6

About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 59700970) has the molecular formula C24H26BrFN4O2 and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID59700970
Molecular FormulaC24H26BrFN4O2
Molecular Weight501.40 g/mol
Exact Mass500.12
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide
SMILESN/C(=N\CC1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C24H26BrFN4O2/c25-18-12-16(22-17(13-18)8-11-32-22)4-5-19-20(2-1-3-21(19)26)23(31)30-24(27)29-14-15-6-9-28-10-7-15/h1-3,8,11-13,15,28H,4-7,9-10,14H2,(H3,27,29,30,31)
InChIKeyLFAPRKWYEQOACB-UHFFFAOYSA-N
XLogP4.16
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide (CID 59700970) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide is N/C(=N\CC1CCNCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is LFAPRKWYEQOACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN4O2/c25-18-12-16(22-17(13-18)8-11-32-22)4-5-19-20(2-1-3-21(19)26)23(31)30-24(27)29-14-15-6-9-28-10-7-15/h1-3,8,11-13,15,28H,4-7,9-10,14H2,(H3,27,29,30,31).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 501.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(piperidin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 59700970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).