2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide

C27H32BrFN4O2 — CID 10030269

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCCN1CCCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C27H32BrFN4O2/c28-21-17-19(25-20(18-21)11-16-35-25)9-10-22-23(7-6-8-24(22)29)26(34)32-27(30)31-12-2-1-3-13-33-14-4-5-15-33/h6-8,11,16-18H,1-5,9-10,12-15H2,(H3,30,31,32,34)
InChIKeyORXMYKQYNMTBMG-UHFFFAOYSA-N
MW543.48 g/mol
LogP5.43
Rot. Bonds10

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

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide (PubChem CID 10030269) has the molecular formula C27H32BrFN4O2 and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide
PubChem CID10030269
Molecular FormulaC27H32BrFN4O2
Molecular Weight543.48 g/mol
Exact Mass542.17
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCCN1CCCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C27H32BrFN4O2/c28-21-17-19(25-20(18-21)11-16-35-25)9-10-22-23(7-6-8-24(22)29)26(34)32-27(30)31-12-2-1-3-13-33-14-4-5-15-33/h6-8,11,16-18H,1-5,9-10,12-15H2,(H3,30,31,32,34)
InChIKeyORXMYKQYNMTBMG-UHFFFAOYSA-N
XLogP5.43
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
CID 10347411
2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
CID 142904691
2-[[amino-[[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorobenzoyl]amino]methylidene]amino]-2-piperidin-4-ylacetic acid
CID 59701026
1-[4-[[amino-[[2-[2-[5-bromo-3-[(Z)-2-cyclopropylethenyl]-2-methylphenyl]ethyl]-3-fluorobenzoyl]amino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 89155268
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]benzamide;N-hexan-3-ylformamide
CID 142904692
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
2-(5-bromo-1-benzofuran-7-yl)ethanamine
CID 83898775
4-[[2-[2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluorophenyl]-4,5-dihydroimidazol-1-yl]methyl]piperidine;2-[2-[2-(3-bromonaphthalen-1-yl)ethyl]-3-fluorophenyl]-1-(3-pyrrolidin-1-ylpropyl)-4,5-dihydroimidazole;7-[2-[2-fluoro-6-[1-(piperidin-4-ylmethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethyl]-1-benzofuran-5-carbonitrile;7-[2-[2-fluoro-6-[1-(3-pyrrolidin-1-ylpropyl)-4,5-dihydroimidazol-2-yl]phenyl]ethyl]-1-benzofuran-5-carbonitrile
CID 157143273
CID 89167725
CID 89167725
N-[N'-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 59701004
2-[2-(4-bromo-2-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)ethyl]-3-fluoro-N-[N'-[(2E,4E)-5-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]carbamimidoyl]benzamide
CID 142904760
2-(5-bromo-1-benzofuran-7-yl)acetic acid
CID 83900977

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide (CID 10030269) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide is N/C(=N\CCCCCN1CCCC1)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'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide?
The InChIKey is ORXMYKQYNMTBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrFN4O2/c28-21-17-19(25-20(18-21)11-16-35-25)9-10-22-23(7-6-8-24(22)29)26(34)32-27(30)31-12-2-1-3-13-33-14-4-5-15-33/h6-8,11,16-18H,1-5,9-10,12-15H2,(H3,30,31,32,34).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide has a molecular weight of 543.48 g/mol, XLogP of 5.43, 10 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]-3-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide is sourced from PubChem (CID 10030269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).