2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide

C28H32BrFN4O2 — CID 59700995

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide
SMILESN/C(=N\CC1CCN(CC2CC2)CC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C28H32BrFN4O2/c29-22-14-20(26-21(15-22)10-13-36-26)6-7-23-24(2-1-3-25(23)30)27(35)33-28(31)32-16-18-8-11-34(12-9-18)17-19-4-5-19/h1-3,10,13-15,18-19H,4-9,11-12,16-17H2,(H3,31,32,33,35)
InChIKeyOQINYBUOVWLPJY-UHFFFAOYSA-N
MW555.49 g/mol
LogP5.29
Rot. Bonds8

About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide (PubChem CID 59700995) has the molecular formula C28H32BrFN4O2 and a molecular weight of 555.49 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide
PubChem CID59700995
Molecular FormulaC28H32BrFN4O2
Molecular Weight555.49 g/mol
Exact Mass554.17
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide
SMILESN/C(=N\CC1CCN(CC2CC2)CC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C28H32BrFN4O2/c29-22-14-20(26-21(15-22)10-13-36-26)6-7-23-24(2-1-3-25(23)30)27(35)33-28(31)32-16-18-8-11-34(12-9-18)17-19-4-5-19/h1-3,10,13-15,18-19H,4-9,11-12,16-17H2,(H3,31,32,33,35)
InChIKeyOQINYBUOVWLPJY-UHFFFAOYSA-N
XLogP5.29
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.29
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'}

Analyze 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide 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]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide (CID 59700995) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide is N/C(=N\CC1CCN(CC2CC2)CC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide?
The InChIKey is OQINYBUOVWLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrFN4O2/c29-22-14-20(26-21(15-22)10-13-36-26)6-7-23-24(2-1-3-25(23)30)27(35)33-28(31)32-16-18-8-11-34(12-9-18)17-19-4-5-19/h1-3,10,13-15,18-19H,4-9,11-12,16-17H2,(H3,31,32,33,35).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide has a molecular weight of 555.49 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 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]-N-[N'-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 59700995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).