2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide

C26H30BrClN4O2 — CID 10347411

IUPAC2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCN1CCCC1)NC(=O)c1cccc(Cl)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C26H30BrClN4O2/c27-20-16-18(24-19(17-20)10-15-34-24)8-9-21-22(6-5-7-23(21)28)25(33)31-26(29)30-11-1-2-12-32-13-3-4-14-32/h5-7,10,15-17H,1-4,8-9,11-14H2,(H3,29,30,31,33)
InChIKeyXUPKZBHCQIISOY-UHFFFAOYSA-N
MW545.91 g/mol
LogP5.55
Rot. Bonds9

About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide

2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide (PubChem CID 10347411) has the molecular formula C26H30BrClN4O2 and a molecular weight of 545.91 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
PubChem CID10347411
Molecular FormulaC26H30BrClN4O2
Molecular Weight545.91 g/mol
Exact Mass544.12
IUPAC Name2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
SMILESN/C(=N\CCCCN1CCCC1)NC(=O)c1cccc(Cl)c1CCc1cc(Br)cc2ccoc12
InChIInChI=1S/C26H30BrClN4O2/c27-20-16-18(24-19(17-20)10-15-34-24)8-9-21-22(6-5-7-23(21)28)25(33)31-26(29)30-11-1-2-12-32-13-3-4-14-32/h5-7,10,15-17H,1-4,8-9,11-14H2,(H3,29,30,31,33)
InChIKeyXUPKZBHCQIISOY-UHFFFAOYSA-N
XLogP5.55
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 55.55
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-fluoro-N-[N'-(5-pyrrolidin-1-ylpentyl)carbamimidoyl]benzamide
CID 10030269
2-[2-(5-bromo-3-ethenyl-2-hydroxyphenyl)ethyl]-3-fluoro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide
CID 142904691
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide
CID 59700993
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-(5-bromo-1-benzofuran-7-yl)acetic acid
CID 83900977
N-[N'-[4-[(1-amino-1-oxopentan-2-yl)amino]butyl]carbamimidoyl]-2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorobenzamide
CID 142904699
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-(1-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]benzamide
CID 10008127
3,5-diamino-N-[N'-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468340
3,5-diamino-N-[N'-[5-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]pentyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468243
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide (CID 10347411) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide is N/C(=N\CCCCN1CCCC1)NC(=O)c1cccc(Cl)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?
The InChIKey is XUPKZBHCQIISOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN4O2/c27-20-16-18(24-19(17-20)10-15-34-24)8-9-21-22(6-5-7-23(21)28)25(33)31-26(29)30-11-1-2-12-32-13-3-4-14-32/h5-7,10,15-17H,1-4,8-9,11-14H2,(H3,29,30,31,33).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide has a molecular weight of 545.91 g/mol, XLogP of 5.55, 9 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-chloro-N-[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]benzamide is sourced from PubChem (CID 10347411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).