4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide

C19H28BrN5O2 — CID 111929179

IUPAC4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H28BrN5O2/c1-2-21-19(24-14-17(26)25-12-3-4-13-25)23-11-5-10-22-18(27)15-6-8-16(20)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyCBVGHMCJVYWVAT-UHFFFAOYSA-N
MW438.37 g/mol
LogP1.75
Rot. Bonds8

About 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide

4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide (PubChem CID 111929179) has the molecular formula C19H28BrN5O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
PubChem CID111929179
Molecular FormulaC19H28BrN5O2
Molecular Weight438.37 g/mol
Exact Mass437.14
IUPAC Name4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H28BrN5O2/c1-2-21-19(24-14-17(26)25-12-3-4-13-25)23-11-5-10-22-18(27)15-6-8-16(20)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyCBVGHMCJVYWVAT-UHFFFAOYSA-N
XLogP1.75
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(4-bromophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928872
N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111928752
4-bromo-N-[3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111868815
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928709
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111929650
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111928957

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide (CID 111929179) is 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide is CCN/C(=N\CC(=O)N1CCCC1)NCCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The InChIKey is CBVGHMCJVYWVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN5O2/c1-2-21-19(24-14-17(26)25-12-3-4-13-25)23-11-5-10-22-18(27)15-6-8-16(20)9-7-15/h6-9H,2-5,10-14H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide has a molecular weight of 438.37 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111929179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).