4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide

C19H28BrFN4O — CID 111604471

IUPAC4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCCC(=O)NC1CC1
InChIInChI=1S/C19H28BrFN4O/c1-2-22-19(24-12-4-6-18(26)25-16-9-10-16)23-11-3-5-14-7-8-15(20)13-17(14)21/h7-8,13,16H,2-6,9-12H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyLFRLXDZIAABKCV-UHFFFAOYSA-N
MW427.36 g/mol
LogP3.13
Rot. Bonds10

About 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide

4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide (PubChem CID 111604471) has the molecular formula C19H28BrFN4O and a molecular weight of 427.36 g/mol. Its IUPAC name is 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide.

Molecular Properties

Compound Name4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
PubChem CID111604471
Molecular FormulaC19H28BrFN4O
Molecular Weight427.36 g/mol
Exact Mass426.14
IUPAC Name4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCCC(=O)NC1CC1
InChIInChI=1S/C19H28BrFN4O/c1-2-22-19(24-12-4-6-18(26)25-16-9-10-16)23-11-3-5-14-7-8-15(20)13-17(14)21/h7-8,13,16H,2-6,9-12H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyLFRLXDZIAABKCV-UHFFFAOYSA-N
XLogP3.13
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979428
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111604112
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111197683
N-cyclopropyl-4-[[ethylamino-(2-phenylethylamino)methylidene]amino]butanamide
CID 111135367
N-cyclopropyl-4-[[ethylamino-[2-(5-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]butanamide;hydroiodide
CID 111973267
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393270
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683
4-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111694062

Frequently Asked Questions

What is the IUPAC name of 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
The IUPAC name of 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide (CID 111604471) is 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide.
What is the SMILES notation for 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
The canonical SMILES for 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide is CCN/C(=N\CCCc1ccc(Br)cc1F)NCCCC(=O)NC1CC1.
What is the InChIKey of 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
The InChIKey is LFRLXDZIAABKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrFN4O/c1-2-22-19(24-12-4-6-18(26)25-16-9-10-16)23-11-3-5-14-7-8-15(20)13-17(14)21/h7-8,13,16H,2-6,9-12H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide?
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide has a molecular weight of 427.36 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide is sourced from PubChem (CID 111604471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).